(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

C152H151ClN32O19S3 — CID 157167583

About (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

(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 (PubChem CID 157167583) has the molecular formula C152H151ClN32O19S3 and a molecular weight of 2861.74 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 157167583
• Molecular Formula: C152H151ClN32O19S3
• Molecular Weight: 2861.74 g/mol
• Exact Mass: 2859.07
• IUPAC Name: (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
• SMILES: CC(C)(C)OC(=O)Nc1nc(Cc2cccc(CC(=O)c3ccc(N)cc3)c2)cc(-c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)n1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Cc2cccc(Cc3cc(-c4cnc5c(ccn5S(=O)(=O)c5ccccc5)c4)nc(N)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3cc(-c4cnc5[nH]ccc5c4)nc(N)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3cc(-c4cnc5c(ccn5S(=O)(=O)c5ccccc5)c4)nc(NC(=O)OC(C)(C)C)n3)c2)cc1.CN(C)C/C=C/C(=O)O.Cl
• InChI: InChI=1S/C41H41N9O6S.C38H35N7O4S.C37H34N6O5S.C30H29N9O2.C6H11NO2.ClH/c1-41(2,3)56-40(53)48-39-46-34(29-23-28-20-22-50(37(28)42-26-29)57(54,55)33-13-7-6-8-14-33)25-35(47-39)43-31-11-9-12-32(24-31)45-38(52)27-16-18-30(19-17-27)44-36(51)15-10-21-49(4)5;1-44(2)18-7-12-36(47)41-31-15-13-28(14-16-31)35(46)22-27-9-6-8-26(20-27)21-32-24-34(43-38(39)42-32)30-23-29-17-19-45(37(29)40-25-30)50(48,49)33-10-4-3-5-11-33;1-37(2,3)48-36(45)42-35-40-30(19-24-8-7-9-25(18-24)20-33(44)26-12-14-29(38)15-13-26)22-32(41-35)28-21-27-16-17-43(34(27)39-23-28)49(46,47)31-10-5-4-6-11-31;1-39(2)14-4-7-27(40)35-22-10-8-19(9-11-22)29(41)36-24-6-3-5-23(16-24)34-26-17-25(37-30(31)38-26)21-15-20-12-13-32-28(20)33-18-21;1-7(2)5-3-4-6(8)9;/h6-20,22-26H,21H2,1-5H3,(H,44,51)(H,45,52)(H2,43,46,47,48,53);3-17,19-20,23-25H,18,21-22H2,1-2H3,(H,41,47)(H2,39,42,43);4-18,21-23H,19-20,38H2,1-3H3,(H,40,41,42,45);3-13,15-18H,14H2,1-2H3,(H,32,33)(H,35,40)(H,36,41)(H3,31,34,37,38);3-4H,5H2,1-2H3,(H,8,9);1H/b15-10+;12-7+;;7-4+;4-3+
• InChIKey: IHKNZQGUOVSSDM-ICZKSFKNSA-N
• XLogP: 24.46
• TPSA: 696.36 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 42
• Rotatable Bonds: 45
• Heavy Atoms: 207
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2861.74
LogP ≤ 5	24.46
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(C)(C)OC(=O)Nc1nc(Cc2cccc(CC(=O)c3ccc(N)cc3)c2)cc(-c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)n1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Cc2cccc(Cc3cc(-c4cnc5c(ccn5S(=O)(=O)c5ccccc5)c4)nc(N)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3cc(-c4cnc5[nH]ccc5c4)nc(N)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3cc(-c4cnc5c(ccn5S(=O)(=O)c5ccccc5)c4)nc(NC(=O)OC(C)(C)C)n3)c2)cc1.CN(C)C/C=C/C(=O)O.Cl.

What is the InChIKey of (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?

The InChIKey is IHKNZQGUOVSSDM-ICZKSFKNSA-N. The full InChI is InChI=1S/C41H41N9O6S.C38H35N7O4S.C37H34N6O5S.C30H29N9O2.C6H11NO2.ClH/c1-41(2,3)56-40(53)48-39-46-34(29-23-28-20-22-50(37(28)42-26-29)57(54,55)33-13-7-6-8-14-33)25-35(47-39)43-31-11-9-12-32(24-31)45-38(52)27-16-18-30(19-17-27)44-36(51)15-10-21-49(4)5;1-44(2)18-7-12-36(47)41-31-15-13-28(14-16-31)35(46)22-27-9-6-8-26(20-27)21-32-24-34(43-38(39)42-32)30-23-29-17-19-45(37(29)40-25-30)50(48,49)33-10-4-3-5-11-33;1-37(2,3)48-36(45)42-35-40-30(19-24-8-7-9-25(18-24)20-33(44)26-12-14-29(38)15-13-26)22-32(41-35)28-21-27-16-17-43(34(27)39-23-28)49(46,47)31-10-5-4-6-11-31;1-39(2)14-4-7-27(40)35-22-10-8-19(9-11-22)29(41)36-24-6-3-5-23(16-24)34-26-17-25(37-30(31)38-26)21-15-20-12-13-32-28(20)33-18-21;1-7(2)5-3-4-6(8)9;/h6-20,22-26H,21H2,1-5H3,(H,44,51)(H,45,52)(H2,43,46,47,48,53);3-17,19-20,23-25H,18,21-22H2,1-2H3,(H,41,47)(H2,39,42,43);4-18,21-23H,19-20,38H2,1-3H3,(H,40,41,42,45);3-13,15-18H,14H2,1-2H3,(H,32,33)(H,35,40)(H,36,41)(H3,31,34,37,38);3-4H,5H2,1-2H3,(H,8,9);1H/b15-10+;12-7+;;7-4+;4-3+;.

What are the key properties of (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?

(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 has a molecular weight of 2861.74 g/mol, XLogP of 24.46, 45 rotatable bonds, 14 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 157167583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).