dipotassium;benzyl N-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]carbamate;tert-butyl 3-[3-(phenylmethoxycarbonylamino)phenyl]piperidine-1-carboxylate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;hydride;methanol;3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]aniline;1-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]-3-phenylurea;oxido formate;phenyl N-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]carbamate;1-phenyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea

C181H185ClK2N32O24S5 — CID 161038326

IUPACdipotassium;benzyl N-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]carbamate;tert-butyl 3-[3-(phenylmethoxycarbonylamino)phenyl]piperidine-1-carboxylate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;hydride;methanol;3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]aniline;1-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]-3-phenylurea;oxido formate;phenyl N-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]carbamate;1-phenyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
SMILESCC(C)(C)OC(=O)N1CCCC(c2cccc(NC(=O)OCc3ccccc3)c2)C1.CO.Cc1ccc(S(=O)(=O)n2ccc3c(Cl)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N4CCCC(c5cccc(N)c5)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N4CCCC(c5cccc(NC(=O)Nc6ccccc6)c5)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N4CCCC(c5cccc(NC(=O)OCc6ccccc6)c5)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N4CCCC(c5cccc(NC(=O)Oc6ccccc6)c5)C4)ncnc32)cc1.O=C(Nc1ccccc1)Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C32H31N5O4S.C31H30N6O3S.C31H29N5O4S.C24H24N6O.C24H25N5O2S.C24H30N2O4.C13H10ClN3O2S.CH2O3.CH4O.2K.H/c1-23-12-14-28(15-13-23)42(39,40)37-18-16-29-30(33-22-34-31(29)37)36-17-6-10-26(20-36)25-9-5-11-27(19-25)35-32(38)41-21-24-7-3-2-4-8-24;1-22-12-14-27(15-13-22)41(39,40)37-18-16-28-29(32-21-33-30(28)37)36-17-6-8-24(20-36)23-7-5-11-26(19-23)35-31(38)34-25-9-3-2-4-10-25;1-22-12-14-27(15-13-22)41(38,39)36-18-16-28-29(32-21-33-30(28)36)35-17-6-8-24(20-35)23-7-5-9-25(19-23)34-31(37)40-26-10-3-2-4-11-26;31-24(28-19-8-2-1-3-9-19)29-20-10-4-6-17(14-20)18-7-5-13-30(15-18)23-21-11-12-25-22(21)26-16-27-23;1-17-7-9-21(10-8-17)32(30,31)29-13-11-22-23(26-16-27-24(22)29)28-12-3-5-19(15-28)18-4-2-6-20(25)14-18;1-24(2,3)30-23(28)26-14-8-12-20(16-26)19-11-7-13-21(15-19)25-22(27)29-17-18-9-5-4-6-10-18;1-9-2-4-10(5-3-9)20(18,19)17-7-6-11-12(14)15-8-16-13(11)17;2-1-4-3;1-2;;;/h2-5,7-9,11-16,18-19,22,26H,6,10,17,20-21H2,1H3,(H,35,38);2-5,7,9-16,18-19,21,24H,6,8,17,20H2,1H3,(H2,34,35,38);2-5,7,9-16,18-19,21,24H,6,8,17,20H2,1H3,(H,34,37);1-4,6,8-12,14,16,18H,5,7,13,15H2,(H,25,26,27)(H2,28,29,31);2,4,6-11,13-14,16,19H,3,5,12,15,25H2,1H3;4-7,9-11,13,15,20H,8,12,14,16-17H2,1-3H3,(H,25,27);2-8H,1H3;1,3H;2H,1H3;;;/q;;;;;;;;;2*+1;-1/p-1
InChIKeyNOQPNWYEVGXDTO-UHFFFAOYSA-M
MW3466.65 g/mol
LogP27.36
Rot. Bonds34

About dipotassium;benzyl N-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]carbamate;tert-butyl 3-[3-(phenylmethoxycarbonylamino)phenyl]piperidine-1-carboxylate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;hydride;methanol;3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]aniline;1-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]-3-phenylurea;oxido formate;phenyl N-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]carbamate;1-phenyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea

dipotassium;benzyl N-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]carbamate;tert-butyl 3-[3-(phenylmethoxycarbonylamino)phenyl]piperidine-1-carboxylate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;hydride;methanol;3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]aniline;1-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]-3-phenylurea;oxido formate;phenyl N-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]carbamate;1-phenyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea (PubChem CID 161038326) has the molecular formula C181H185ClK2N32O24S5 and a molecular weight of 3466.65 g/mol. Its IUPAC name is dipotassium;benzyl N-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]carbamate;tert-butyl 3-[3-(phenylmethoxycarbonylamino)phenyl]piperidine-1-carboxylate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;hydride;methanol;3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]aniline;1-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]-3-phenylurea;oxido formate;phenyl N-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]carbamate;1-phenyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea.

Molecular Properties

Compound Namedipotassium;benzyl N-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]carbamate;tert-butyl 3-[3-(phenylmethoxycarbonylamino)phenyl]piperidine-1-carboxylate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;hydride;methanol;3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]aniline;1-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]-3-phenylurea;oxido formate;phenyl N-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]carbamate;1-phenyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
PubChem CID161038326
Molecular FormulaC181H185ClK2N32O24S5
Molecular Weight3466.65 g/mol
Exact Mass3463.18
IUPAC Namedipotassium;benzyl N-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]carbamate;tert-butyl 3-[3-(phenylmethoxycarbonylamino)phenyl]piperidine-1-carboxylate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;hydride;methanol;3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]aniline;1-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]-3-phenylurea;oxido formate;phenyl N-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]carbamate;1-phenyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
SMILESCC(C)(C)OC(=O)N1CCCC(c2cccc(NC(=O)OCc3ccccc3)c2)C1.CO.Cc1ccc(S(=O)(=O)n2ccc3c(Cl)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N4CCCC(c5cccc(N)c5)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N4CCCC(c5cccc(NC(=O)Nc6ccccc6)c5)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N4CCCC(c5cccc(NC(=O)OCc6ccccc6)c5)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N4CCCC(c5cccc(NC(=O)Oc6ccccc6)c5)C4)ncnc32)cc1.O=C(Nc1ccccc1)Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C32H31N5O4S.C31H30N6O3S.C31H29N5O4S.C24H24N6O.C24H25N5O2S.C24H30N2O4.C13H10ClN3O2S.CH2O3.CH4O.2K.H/c1-23-12-14-28(15-13-23)42(39,40)37-18-16-29-30(33-22-34-31(29)37)36-17-6-10-26(20-36)25-9-5-11-27(19-25)35-32(38)41-21-24-7-3-2-4-8-24;1-22-12-14-27(15-13-22)41(39,40)37-18-16-28-29(32-21-33-30(28)37)36-17-6-8-24(20-36)23-7-5-11-26(19-23)35-31(38)34-25-9-3-2-4-10-25;1-22-12-14-27(15-13-22)41(38,39)36-18-16-28-29(32-21-33-30(28)36)35-17-6-8-24(20-35)23-7-5-9-25(19-23)34-31(37)40-26-10-3-2-4-11-26;31-24(28-19-8-2-1-3-9-19)29-20-10-4-6-17(14-20)18-7-5-13-30(15-18)23-21-11-12-25-22(21)26-16-27-23;1-17-7-9-21(10-8-17)32(30,31)29-13-11-22-23(26-16-27-24(22)29)28-12-3-5-19(15-28)18-4-2-6-20(25)14-18;1-24(2,3)30-23(28)26-14-8-12-20(16-26)19-11-7-13-21(15-19)25-22(27)29-17-18-9-5-4-6-10-18;1-9-2-4-10(5-3-9)20(18,19)17-7-6-11-12(14)15-8-16-13(11)17;2-1-4-3;1-2;;;/h2-5,7-9,11-16,18-19,22,26H,6,10,17,20-21H2,1H3,(H,35,38);2-5,7,9-16,18-19,21,24H,6,8,17,20H2,1H3,(H2,34,35,38);2-5,7,9-16,18-19,21,24H,6,8,17,20H2,1H3,(H,34,37);1-4,6,8-12,14,16,18H,5,7,13,15H2,(H,25,26,27)(H2,28,29,31);2,4,6-11,13-14,16,19H,3,5,12,15,25H2,1H3;4-7,9-11,13,15,20H,8,12,14,16-17H2,1-3H3,(H,25,27);2-8H,1H3;1,3H;2H,1H3;;;/q;;;;;;;;;2*+1;-1/p-1
InChIKeyNOQPNWYEVGXDTO-UHFFFAOYSA-M
XLogP27.36
TPSA704.42 Ų
H-Bond Donors10
H-Bond Acceptors47
Rotatable Bonds34
Heavy Atoms245
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003466.65
LogP ≤ 527.36
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1047

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze dipotassium;benzyl N-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]carbamate;tert-butyl 3-[3-(phenylmethoxycarbonylamino)phenyl]piperidine-1-carboxylate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;hydride;methanol;3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]aniline;1-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]-3-phenylurea;oxido formate;phenyl N-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]carbamate;1-phenyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea with MolForge

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Launch Full Analysis

Related Compounds

1-benzyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
CID 67986384
1-phenyl-3-[[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]methyl]urea
CID 67986383
1-[2-(2-hydroxypropan-2-yl)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
CID 67986366
tert-butyl N-[(3R)-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 129395712
1-cyclobutyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
CID 67986380
molecular hydrogen;1-phenyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]phenyl]urea
CID 160659787
1-(2-cyclopropylphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
CID 51001094
1-[2-(dimethylamino)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea;molecular hydrogen
CID 160695626
(2S)-2-amino-2-phenyl-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]acetamide
CID 51000857
benzyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 118906723
1-(piperidin-2-ylmethyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
CID 67986399
2,6-dichloro-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide
CID 51000696

Frequently Asked Questions

What is the IUPAC name of dipotassium;benzyl N-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]carbamate;tert-butyl 3-[3-(phenylmethoxycarbonylamino)phenyl]piperidine-1-carboxylate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;hydride;methanol;3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]aniline;1-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]-3-phenylurea;oxido formate;phenyl N-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]carbamate;1-phenyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?
The IUPAC name of dipotassium;benzyl N-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]carbamate;tert-butyl 3-[3-(phenylmethoxycarbonylamino)phenyl]piperidine-1-carboxylate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;hydride;methanol;3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]aniline;1-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]-3-phenylurea;oxido formate;phenyl N-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]carbamate;1-phenyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea (CID 161038326) is dipotassium;benzyl N-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]carbamate;tert-butyl 3-[3-(phenylmethoxycarbonylamino)phenyl]piperidine-1-carboxylate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;hydride;methanol;3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]aniline;1-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]-3-phenylurea;oxido formate;phenyl N-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]carbamate;1-phenyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea.
What is the SMILES notation for dipotassium;benzyl N-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]carbamate;tert-butyl 3-[3-(phenylmethoxycarbonylamino)phenyl]piperidine-1-carboxylate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;hydride;methanol;3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]aniline;1-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]-3-phenylurea;oxido formate;phenyl N-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]carbamate;1-phenyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?
The canonical SMILES for dipotassium;benzyl N-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]carbamate;tert-butyl 3-[3-(phenylmethoxycarbonylamino)phenyl]piperidine-1-carboxylate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;hydride;methanol;3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]aniline;1-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]-3-phenylurea;oxido formate;phenyl N-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]carbamate;1-phenyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea is CC(C)(C)OC(=O)N1CCCC(c2cccc(NC(=O)OCc3ccccc3)c2)C1.CO.Cc1ccc(S(=O)(=O)n2ccc3c(Cl)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N4CCCC(c5cccc(N)c5)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N4CCCC(c5cccc(NC(=O)Nc6ccccc6)c5)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N4CCCC(c5cccc(NC(=O)OCc6ccccc6)c5)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N4CCCC(c5cccc(NC(=O)Oc6ccccc6)c5)C4)ncnc32)cc1.O=C(Nc1ccccc1)Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1.O=CO[O-].[H-].[K+].[K+].
What is the InChIKey of dipotassium;benzyl N-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]carbamate;tert-butyl 3-[3-(phenylmethoxycarbonylamino)phenyl]piperidine-1-carboxylate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;hydride;methanol;3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]aniline;1-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]-3-phenylurea;oxido formate;phenyl N-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]carbamate;1-phenyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?
The InChIKey is NOQPNWYEVGXDTO-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H31N5O4S.C31H30N6O3S.C31H29N5O4S.C24H24N6O.C24H25N5O2S.C24H30N2O4.C13H10ClN3O2S.CH2O3.CH4O.2K.H/c1-23-12-14-28(15-13-23)42(39,40)37-18-16-29-30(33-22-34-31(29)37)36-17-6-10-26(20-36)25-9-5-11-27(19-25)35-32(38)41-21-24-7-3-2-4-8-24;1-22-12-14-27(15-13-22)41(39,40)37-18-16-28-29(32-21-33-30(28)37)36-17-6-8-24(20-36)23-7-5-11-26(19-23)35-31(38)34-25-9-3-2-4-10-25;1-22-12-14-27(15-13-22)41(38,39)36-18-16-28-29(32-21-33-30(28)36)35-17-6-8-24(20-35)23-7-5-9-25(19-23)34-31(37)40-26-10-3-2-4-11-26;31-24(28-19-8-2-1-3-9-19)29-20-10-4-6-17(14-20)18-7-5-13-30(15-18)23-21-11-12-25-22(21)26-16-27-23;1-17-7-9-21(10-8-17)32(30,31)29-13-11-22-23(26-16-27-24(22)29)28-12-3-5-19(15-28)18-4-2-6-20(25)14-18;1-24(2,3)30-23(28)26-14-8-12-20(16-26)19-11-7-13-21(15-19)25-22(27)29-17-18-9-5-4-6-10-18;1-9-2-4-10(5-3-9)20(18,19)17-7-6-11-12(14)15-8-16-13(11)17;2-1-4-3;1-2;;;/h2-5,7-9,11-16,18-19,22,26H,6,10,17,20-21H2,1H3,(H,35,38);2-5,7,9-16,18-19,21,24H,6,8,17,20H2,1H3,(H2,34,35,38);2-5,7,9-16,18-19,21,24H,6,8,17,20H2,1H3,(H,34,37);1-4,6,8-12,14,16,18H,5,7,13,15H2,(H,25,26,27)(H2,28,29,31);2,4,6-11,13-14,16,19H,3,5,12,15,25H2,1H3;4-7,9-11,13,15,20H,8,12,14,16-17H2,1-3H3,(H,25,27);2-8H,1H3;1,3H;2H,1H3;;;/q;;;;;;;;;2*+1;-1/p-1.
What are the key properties of dipotassium;benzyl N-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]carbamate;tert-butyl 3-[3-(phenylmethoxycarbonylamino)phenyl]piperidine-1-carboxylate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;hydride;methanol;3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]aniline;1-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]-3-phenylurea;oxido formate;phenyl N-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]carbamate;1-phenyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?
dipotassium;benzyl N-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]carbamate;tert-butyl 3-[3-(phenylmethoxycarbonylamino)phenyl]piperidine-1-carboxylate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;hydride;methanol;3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]aniline;1-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]-3-phenylurea;oxido formate;phenyl N-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]carbamate;1-phenyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea has a molecular weight of 3466.65 g/mol, XLogP of 27.36, 34 rotatable bonds, 10 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;benzyl N-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]carbamate;tert-butyl 3-[3-(phenylmethoxycarbonylamino)phenyl]piperidine-1-carboxylate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;hydride;methanol;3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]aniline;1-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]-3-phenylurea;oxido formate;phenyl N-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]carbamate;1-phenyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea is sourced from PubChem (CID 161038326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).