sodium;1-(4-aminocyclohexyl)-3-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]propan-2-one;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetic acid;(E)-N-[4-[3-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]-2-oxopropyl]cyclohexyl]-4-(dimethylamino)but-2-enamide;tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-[3-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]-2-oxopropyl]cyclohexyl]carbamate;deuterio(fluoro)methane;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[4-[2-oxo-3-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]methyl]phenyl]propyl]cyclohexyl]but-2-enamide;hydroxide;hydrochloride

C188H215ClF2N29NaO23S4 — CID 158640795

IUPACsodium;1-(4-aminocyclohexyl)-3-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]propan-2-one;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetic acid;(E)-N-[4-[3-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]-2-oxopropyl]cyclohexyl]-4-(dimethylamino)but-2-enamide;tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-[3-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]-2-oxopropyl]cyclohexyl]carbamate;deuterio(fluoro)methane;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[4-[2-oxo-3-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]methyl]phenyl]propyl]cyclohexyl]but-2-enamide;hydroxide;hydrochloride
SMILESCC(C)(C)OC(=O)NC1CCC(CC(=O)Cc2cccc(Cc3cc(-c4cnc5c(ccn5S(=O)(=O)c5ccccc5)c4)ncn3)c2)CC1.CC(C)(C)OC(=O)NC1CCC(N)CC1.CN(C)C/C=C/C(=O)NC1CCC(CC(=O)Cc2cccc(Cc3cc(-c4cnc5[nH]ccc5c4)ncn3)c2)CC1.CN(C)C/C=C/C(=O)NC1CCC(CC(=O)Cc2cccc(Cc3cc(-c4cnc5c(ccn5S(=O)(=O)c5ccccc5)c4)ncn3)c2)CC1.CN(C)C/C=C/C(=O)O.Cl.NC1CCC(CC(=O)Cc2cccc(Cc3cc(-c4cnc5c(ccn5S(=O)(=O)c5ccccc5)c4)ncn3)c2)CC1.O=C(O)Cc1cccc(Cc2cc(-c3cnc4c(ccn4S(=O)(=O)c4ccccc4)c3)ncn2)c1.[2H]CF.[2H]CF.[Na+].[OH-]
InChIInChI=1S/C39H42N6O4S.C38H41N5O5S.C33H38N6O2.C33H33N5O3S.C26H20N4O4S.C11H22N2O2.C6H11NO2.2CH3F.ClH.Na.H2O/c1-44(2)18-7-12-38(47)43-33-15-13-28(14-16-33)22-35(46)23-30-9-6-8-29(20-30)21-34-25-37(42-27-41-34)32-24-31-17-19-45(39(31)40-26-32)50(48,49)36-10-4-3-5-11-36;1-38(2,3)48-37(45)42-31-14-12-26(13-15-31)20-33(44)21-28-9-7-8-27(18-28)19-32-23-35(41-25-40-32)30-22-29-16-17-43(36(29)39-24-30)49(46,47)34-10-5-4-6-11-34;1-39(2)14-4-7-32(41)38-28-10-8-23(9-11-28)17-30(40)18-25-6-3-5-24(15-25)16-29-20-31(37-22-36-29)27-19-26-12-13-34-33(26)35-21-27;34-28-11-9-23(10-12-28)17-30(39)18-25-6-4-5-24(15-25)16-29-20-32(37-22-36-29)27-19-26-13-14-38(33(26)35-21-27)42(40,41)31-7-2-1-3-8-31;31-25(32)13-19-6-4-5-18(11-19)12-22-15-24(29-17-28-22)21-14-20-9-10-30(26(20)27-16-21)35(33,34)23-7-2-1-3-8-23;1-11(2,3)15-10(14)13-9-6-4-8(12)5-7-9;1-7(2)5-3-4-6(8)9;2*1-2;;;/h3-12,17,19-20,24-28,33H,13-16,18,21-23H2,1-2H3,(H,43,47);4-11,16-18,22-26,31H,12-15,19-21H2,1-3H3,(H,42,45);3-7,12-13,15,19-23,28H,8-11,14,16-18H2,1-2H3,(H,34,35)(H,38,41);1-8,13-15,19-23,28H,9-12,16-18,34H2;1-11,14-17H,12-13H2,(H,31,32);8-9H,4-7,12H2,1-3H3,(H,13,14);3-4H,5H2,1-2H3,(H,8,9);2*1H3;1H;;1H2/q;;;;;;;;;;+1;/p-1/b12-7+;;7-4+;;;;4-3+;;;;;/i;;;;;;;2*1D;;;
InChIKeyPNFNOTGFXOHTFZ-YSBIANMESA-M
MW3475.69 g/mol
LogP27.11
Rot. Bonds54

About sodium;1-(4-aminocyclohexyl)-3-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]propan-2-one;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetic acid;(E)-N-[4-[3-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]-2-oxopropyl]cyclohexyl]-4-(dimethylamino)but-2-enamide;tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-[3-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]-2-oxopropyl]cyclohexyl]carbamate;deuterio(fluoro)methane;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[4-[2-oxo-3-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]methyl]phenyl]propyl]cyclohexyl]but-2-enamide;hydroxide;hydrochloride

sodium;1-(4-aminocyclohexyl)-3-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]propan-2-one;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetic acid;(E)-N-[4-[3-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]-2-oxopropyl]cyclohexyl]-4-(dimethylamino)but-2-enamide;tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-[3-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]-2-oxopropyl]cyclohexyl]carbamate;deuterio(fluoro)methane;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[4-[2-oxo-3-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]methyl]phenyl]propyl]cyclohexyl]but-2-enamide;hydroxide;hydrochloride (PubChem CID 158640795) has the molecular formula C188H215ClF2N29NaO23S4 and a molecular weight of 3475.69 g/mol. Its IUPAC name is sodium;1-(4-aminocyclohexyl)-3-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]propan-2-one;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetic acid;(E)-N-[4-[3-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]-2-oxopropyl]cyclohexyl]-4-(dimethylamino)but-2-enamide;tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-[3-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]-2-oxopropyl]cyclohexyl]carbamate;deuterio(fluoro)methane;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[4-[2-oxo-3-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]methyl]phenyl]propyl]cyclohexyl]but-2-enamide;hydroxide;hydrochloride.

Molecular Properties

Compound Namesodium;1-(4-aminocyclohexyl)-3-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]propan-2-one;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetic acid;(E)-N-[4-[3-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]-2-oxopropyl]cyclohexyl]-4-(dimethylamino)but-2-enamide;tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-[3-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]-2-oxopropyl]cyclohexyl]carbamate;deuterio(fluoro)methane;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[4-[2-oxo-3-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]methyl]phenyl]propyl]cyclohexyl]but-2-enamide;hydroxide;hydrochloride
PubChem CID158640795
Molecular FormulaC188H215ClF2N29NaO23S4
Molecular Weight3475.69 g/mol
Exact Mass3472.51
IUPAC Namesodium;1-(4-aminocyclohexyl)-3-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]propan-2-one;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetic acid;(E)-N-[4-[3-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]-2-oxopropyl]cyclohexyl]-4-(dimethylamino)but-2-enamide;tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-[3-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]-2-oxopropyl]cyclohexyl]carbamate;deuterio(fluoro)methane;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[4-[2-oxo-3-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]methyl]phenyl]propyl]cyclohexyl]but-2-enamide;hydroxide;hydrochloride
SMILESCC(C)(C)OC(=O)NC1CCC(CC(=O)Cc2cccc(Cc3cc(-c4cnc5c(ccn5S(=O)(=O)c5ccccc5)c4)ncn3)c2)CC1.CC(C)(C)OC(=O)NC1CCC(N)CC1.CN(C)C/C=C/C(=O)NC1CCC(CC(=O)Cc2cccc(Cc3cc(-c4cnc5[nH]ccc5c4)ncn3)c2)CC1.CN(C)C/C=C/C(=O)NC1CCC(CC(=O)Cc2cccc(Cc3cc(-c4cnc5c(ccn5S(=O)(=O)c5ccccc5)c4)ncn3)c2)CC1.CN(C)C/C=C/C(=O)O.Cl.NC1CCC(CC(=O)Cc2cccc(Cc3cc(-c4cnc5c(ccn5S(=O)(=O)c5ccccc5)c4)ncn3)c2)CC1.O=C(O)Cc1cccc(Cc2cc(-c3cnc4c(ccn4S(=O)(=O)c4ccccc4)c3)ncn2)c1.[2H]CF.[2H]CF.[Na+].[OH-]
InChIInChI=1S/C39H42N6O4S.C38H41N5O5S.C33H38N6O2.C33H33N5O3S.C26H20N4O4S.C11H22N2O2.C6H11NO2.2CH3F.ClH.Na.H2O/c1-44(2)18-7-12-38(47)43-33-15-13-28(14-16-33)22-35(46)23-30-9-6-8-29(20-30)21-34-25-37(42-27-41-34)32-24-31-17-19-45(39(31)40-26-32)50(48,49)36-10-4-3-5-11-36;1-38(2,3)48-37(45)42-31-14-12-26(13-15-31)20-33(44)21-28-9-7-8-27(18-28)19-32-23-35(41-25-40-32)30-22-29-16-17-43(36(29)39-24-30)49(46,47)34-10-5-4-6-11-34;1-39(2)14-4-7-32(41)38-28-10-8-23(9-11-28)17-30(40)18-25-6-3-5-24(15-25)16-29-20-31(37-22-36-29)27-19-26-12-13-34-33(26)35-21-27;34-28-11-9-23(10-12-28)17-30(39)18-25-6-4-5-24(15-25)16-29-20-32(37-22-36-29)27-19-26-13-14-38(33(26)35-21-27)42(40,41)31-7-2-1-3-8-31;31-25(32)13-19-6-4-5-18(11-19)12-22-15-24(29-17-28-22)21-14-20-9-10-30(26(20)27-16-21)35(33,34)23-7-2-1-3-8-23;1-11(2,3)15-10(14)13-9-6-4-8(12)5-7-9;1-7(2)5-3-4-6(8)9;2*1-2;;;/h3-12,17,19-20,24-28,33H,13-16,18,21-23H2,1-2H3,(H,43,47);4-11,16-18,22-26,31H,12-15,19-21H2,1-3H3,(H,42,45);3-7,12-13,15,19-23,28H,8-11,14,16-18H2,1-2H3,(H,34,35)(H,38,41);1-8,13-15,19-23,28H,9-12,16-18,34H2;1-11,14-17H,12-13H2,(H,31,32);8-9H,4-7,12H2,1-3H3,(H,13,14);3-4H,5H2,1-2H3,(H,8,9);2*1H3;1H;;1H2/q;;;;;;;;;;+1;/p-1/b12-7+;;7-4+;;;;4-3+;;;;;/i;;;;;;;2*1D;;;
InChIKeyPNFNOTGFXOHTFZ-YSBIANMESA-M
XLogP27.11
TPSA734.92 Ų
H-Bond Donors9
H-Bond Acceptors45
Rotatable Bonds54
Heavy Atoms248
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003475.69
LogP ≤ 527.11
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze sodium;1-(4-aminocyclohexyl)-3-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]propan-2-one;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetic acid;(E)-N-[4-[3-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]-2-oxopropyl]cyclohexyl]-4-(dimethylamino)but-2-enamide;tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-[3-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]-2-oxopropyl]cyclohexyl]carbamate;deuterio(fluoro)methane;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[4-[2-oxo-3-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]methyl]phenyl]propyl]cyclohexyl]but-2-enamide;hydroxide;hydrochloride with MolForge

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Related Compounds

(E)-N-[4-[2-[3-[[2-amino-6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[2-amino-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;tert-butyl N-[4-[[3-[2-(4-aminophenyl)-2-oxoethyl]phenyl]methyl]-6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]carbamate;tert-butyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-[3-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]anilino]pyrimidin-2-yl]carbamate;(E)-4-(dimethylamino)but-2-enoic acid;hydrochloride
CID 157167583
3-amino-N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]phenyl]cyclohexane-1-carboxamide;benzene-1,3-diamine;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]cyclohexane-1-carboxamide;3-N-[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]benzene-1,3-diamine;tert-butyl N-[3-[[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]phenyl]carbamoyl]cyclohexyl]carbamate;(E)-4-(dimethylamino)but-2-enoic acid;3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]cyclohexane-1-carboxamide;3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid;dihydrochloride
CID 157214043
4-acetyl-1-benzylpyrrolidin-2-one;1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine;1-benzyl-N,N-dimethylpyrrolidine-3-carboxamide;1-(1-benzylpyrrolidin-3-yl)ethanone;2-[(1-benzylpyrrolidin-3-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;(1-benzylpyrrolidin-3-yl)-(1-phenylpyrrolo[2,3-b]pyridin-2-yl)methanone;tert-butyl 3-(1H-pyrrolo[2,3-b]pyridin-2-ylmethyl)pyrrolidine-1-carboxylate;methane;methoxyethane;2-[(1-methylpyrrolidin-3-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;2-(pyrrolidin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine;sulfur dioxide;hydrochloride
CID 157831878
sodium;N-(4-aminocyclohexyl)-2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]phenyl]acetamide;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]phenyl]acetic acid;(E)-N-[4-[[2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]phenyl]acetyl]amino]cyclohexyl]-4-(dimethylamino)but-2-enamide;tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-[[2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]phenyl]acetyl]amino]cyclohexyl]carbamate;deuterio(fluoro)methane;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[4-[[2-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]acetyl]amino]cyclohexyl]but-2-enamide;hydroxide;hydrochloride
CID 157846419
2-anilino-N-methyl-N-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]acetamide;2-anilino-N-methyl-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide;tert-butyl N-methyl-N-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamate;tert-butyl N-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamate;3-phenylpropanoic acid
CID 157927238
2-anilino-N-benzyl-N-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]acetamide;2-anilino-N-benzyl-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;7-(4-methylphenyl)sulfonyl-4-[3-(2-phenylethyl)piperidin-1-yl]pyrrolo[2,3-d]pyrimidine;1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-one;phenylmethanamine;3-phenylpropanoic acid;piperidin-3-one
CID 158193792
sodium;2-(3-aminophenyl)acetic acid;1-(4-aminopiperidin-1-yl)-2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]phenyl]ethanone;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]phenyl]acetic acid;(E)-N-[1-[2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]phenyl]acetyl]piperidin-4-yl]-4-(dimethylamino)but-2-enamide;tert-butyl N-[1-[2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]phenyl]acetyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;deuterio(fluoro)methane;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[1-[2-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]acetyl]piperidin-4-yl]but-2-enamide;hydroxide;hydrochloride
CID 158868467
sodium;2-(3-aminophenyl)acetic acid;1-(4-aminopiperidin-1-yl)-2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]ethanone;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetic acid;tert-butyl N-[1-[2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;deuterio(fluoro)methane;(E)-5-methylhex-2-enoic acid;hydroxide;hydrochloride
CID 159660177
sodium;1-(4-aminocyclohexyl)-3-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]propan-2-one;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetic acid;(E)-N-[4-[3-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]-2-oxopropyl]cyclohexyl]-4-(dimethylamino)but-2-enamide;tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-[3-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]-2-oxopropyl]cyclohexyl]carbamate;(E)-N-[4-[3-[3-[[6-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]methyl]phenyl]-2-oxopropyl]cyclohexyl]-4-(dimethylamino)but-2-enamide;deuterio(fluoro)methane;(E)-4-(dimethylamino)but-2-enoic acid;hydroxide;hydrochloride
CID 160415589
3,5-difluoro-N-methyl-4-[(7-methyl-2-oxo-3H-imidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]benzamide;3,5-difluoro-N-methyl-4-[(7-methyl-2-oxo-3H-pyrrolo[3,2-c][1,8]naphthyridin-1-yl)methyl]benzenesulfonamide;3,5-difluoro-4-[(7-methyl-2-oxo-3H-pyrrolo[3,2-c][1,8]naphthyridin-1-yl)methyl]benzamide;3,5-difluoro-4-[(7-methyl-2-oxo-3H-pyrrolo[3,2-c][1,8]naphthyridin-1-yl)methyl]benzoic acid;[3,5-difluoro-4-[(7-methyl-2-oxo-3H-pyrrolo[3,2-c][1,8]naphthyridin-1-yl)methyl]phenyl]boronic acid;2,3,5-trifluoro-4-[(7-methyl-2-oxo-3H-pyrrolo[3,2-c][1,8]naphthyridin-1-yl)methyl]benzenesulfonamide
CID 165015070

Frequently Asked Questions

What is the IUPAC name of sodium;1-(4-aminocyclohexyl)-3-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]propan-2-one;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetic acid;(E)-N-[4-[3-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]-2-oxopropyl]cyclohexyl]-4-(dimethylamino)but-2-enamide;tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-[3-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]-2-oxopropyl]cyclohexyl]carbamate;deuterio(fluoro)methane;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[4-[2-oxo-3-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]methyl]phenyl]propyl]cyclohexyl]but-2-enamide;hydroxide;hydrochloride?
The IUPAC name of sodium;1-(4-aminocyclohexyl)-3-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]propan-2-one;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetic acid;(E)-N-[4-[3-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]-2-oxopropyl]cyclohexyl]-4-(dimethylamino)but-2-enamide;tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-[3-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]-2-oxopropyl]cyclohexyl]carbamate;deuterio(fluoro)methane;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[4-[2-oxo-3-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]methyl]phenyl]propyl]cyclohexyl]but-2-enamide;hydroxide;hydrochloride (CID 158640795) is sodium;1-(4-aminocyclohexyl)-3-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]propan-2-one;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetic acid;(E)-N-[4-[3-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]-2-oxopropyl]cyclohexyl]-4-(dimethylamino)but-2-enamide;tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-[3-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]-2-oxopropyl]cyclohexyl]carbamate;deuterio(fluoro)methane;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[4-[2-oxo-3-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]methyl]phenyl]propyl]cyclohexyl]but-2-enamide;hydroxide;hydrochloride.
What is the SMILES notation for sodium;1-(4-aminocyclohexyl)-3-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]propan-2-one;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetic acid;(E)-N-[4-[3-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]-2-oxopropyl]cyclohexyl]-4-(dimethylamino)but-2-enamide;tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-[3-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]-2-oxopropyl]cyclohexyl]carbamate;deuterio(fluoro)methane;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[4-[2-oxo-3-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]methyl]phenyl]propyl]cyclohexyl]but-2-enamide;hydroxide;hydrochloride?
The canonical SMILES for sodium;1-(4-aminocyclohexyl)-3-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]propan-2-one;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetic acid;(E)-N-[4-[3-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]-2-oxopropyl]cyclohexyl]-4-(dimethylamino)but-2-enamide;tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-[3-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]-2-oxopropyl]cyclohexyl]carbamate;deuterio(fluoro)methane;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[4-[2-oxo-3-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]methyl]phenyl]propyl]cyclohexyl]but-2-enamide;hydroxide;hydrochloride is CC(C)(C)OC(=O)NC1CCC(CC(=O)Cc2cccc(Cc3cc(-c4cnc5c(ccn5S(=O)(=O)c5ccccc5)c4)ncn3)c2)CC1.CC(C)(C)OC(=O)NC1CCC(N)CC1.CN(C)C/C=C/C(=O)NC1CCC(CC(=O)Cc2cccc(Cc3cc(-c4cnc5[nH]ccc5c4)ncn3)c2)CC1.CN(C)C/C=C/C(=O)NC1CCC(CC(=O)Cc2cccc(Cc3cc(-c4cnc5c(ccn5S(=O)(=O)c5ccccc5)c4)ncn3)c2)CC1.CN(C)C/C=C/C(=O)O.Cl.NC1CCC(CC(=O)Cc2cccc(Cc3cc(-c4cnc5c(ccn5S(=O)(=O)c5ccccc5)c4)ncn3)c2)CC1.O=C(O)Cc1cccc(Cc2cc(-c3cnc4c(ccn4S(=O)(=O)c4ccccc4)c3)ncn2)c1.[2H]CF.[2H]CF.[Na+].[OH-].
What is the InChIKey of sodium;1-(4-aminocyclohexyl)-3-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]propan-2-one;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetic acid;(E)-N-[4-[3-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]-2-oxopropyl]cyclohexyl]-4-(dimethylamino)but-2-enamide;tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-[3-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]-2-oxopropyl]cyclohexyl]carbamate;deuterio(fluoro)methane;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[4-[2-oxo-3-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]methyl]phenyl]propyl]cyclohexyl]but-2-enamide;hydroxide;hydrochloride?
The InChIKey is PNFNOTGFXOHTFZ-YSBIANMESA-M. The full InChI is InChI=1S/C39H42N6O4S.C38H41N5O5S.C33H38N6O2.C33H33N5O3S.C26H20N4O4S.C11H22N2O2.C6H11NO2.2CH3F.ClH.Na.H2O/c1-44(2)18-7-12-38(47)43-33-15-13-28(14-16-33)22-35(46)23-30-9-6-8-29(20-30)21-34-25-37(42-27-41-34)32-24-31-17-19-45(39(31)40-26-32)50(48,49)36-10-4-3-5-11-36;1-38(2,3)48-37(45)42-31-14-12-26(13-15-31)20-33(44)21-28-9-7-8-27(18-28)19-32-23-35(41-25-40-32)30-22-29-16-17-43(36(29)39-24-30)49(46,47)34-10-5-4-6-11-34;1-39(2)14-4-7-32(41)38-28-10-8-23(9-11-28)17-30(40)18-25-6-3-5-24(15-25)16-29-20-31(37-22-36-29)27-19-26-12-13-34-33(26)35-21-27;34-28-11-9-23(10-12-28)17-30(39)18-25-6-4-5-24(15-25)16-29-20-32(37-22-36-29)27-19-26-13-14-38(33(26)35-21-27)42(40,41)31-7-2-1-3-8-31;31-25(32)13-19-6-4-5-18(11-19)12-22-15-24(29-17-28-22)21-14-20-9-10-30(26(20)27-16-21)35(33,34)23-7-2-1-3-8-23;1-11(2,3)15-10(14)13-9-6-4-8(12)5-7-9;1-7(2)5-3-4-6(8)9;2*1-2;;;/h3-12,17,19-20,24-28,33H,13-16,18,21-23H2,1-2H3,(H,43,47);4-11,16-18,22-26,31H,12-15,19-21H2,1-3H3,(H,42,45);3-7,12-13,15,19-23,28H,8-11,14,16-18H2,1-2H3,(H,34,35)(H,38,41);1-8,13-15,19-23,28H,9-12,16-18,34H2;1-11,14-17H,12-13H2,(H,31,32);8-9H,4-7,12H2,1-3H3,(H,13,14);3-4H,5H2,1-2H3,(H,8,9);2*1H3;1H;;1H2/q;;;;;;;;;;+1;/p-1/b12-7+;;7-4+;;;;4-3+;;;;;/i;;;;;;;2*1D;;;.
What are the key properties of sodium;1-(4-aminocyclohexyl)-3-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]propan-2-one;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetic acid;(E)-N-[4-[3-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]-2-oxopropyl]cyclohexyl]-4-(dimethylamino)but-2-enamide;tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-[3-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]-2-oxopropyl]cyclohexyl]carbamate;deuterio(fluoro)methane;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[4-[2-oxo-3-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]methyl]phenyl]propyl]cyclohexyl]but-2-enamide;hydroxide;hydrochloride?
sodium;1-(4-aminocyclohexyl)-3-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]propan-2-one;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetic acid;(E)-N-[4-[3-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]-2-oxopropyl]cyclohexyl]-4-(dimethylamino)but-2-enamide;tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-[3-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]-2-oxopropyl]cyclohexyl]carbamate;deuterio(fluoro)methane;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[4-[2-oxo-3-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]methyl]phenyl]propyl]cyclohexyl]but-2-enamide;hydroxide;hydrochloride has a molecular weight of 3475.69 g/mol, XLogP of 27.11, 54 rotatable bonds, 9 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-(4-aminocyclohexyl)-3-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]propan-2-one;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetic acid;(E)-N-[4-[3-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]-2-oxopropyl]cyclohexyl]-4-(dimethylamino)but-2-enamide;tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-[3-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]-2-oxopropyl]cyclohexyl]carbamate;deuterio(fluoro)methane;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[4-[2-oxo-3-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]methyl]phenyl]propyl]cyclohexyl]but-2-enamide;hydroxide;hydrochloride is sourced from PubChem (CID 158640795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).