N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-(hydroxymethyl)-5-methyl-4-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide;ethyl 4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C60H74Cl2N14O9 — CID 159214294

IUPACN-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-(hydroxymethyl)-5-methyl-4-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide;ethyl 4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(-c2ccnc(N[C@@H](CC)CO)n2)c1C.CC[C@@H](CO)Nc1nccc(-c2c(C)[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2C)n1.CNc1nccc(-c2c(C)[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2CO)n1
InChIInChI=1S/C23H28ClN5O3.C20H22ClN5O3.C17H24N4O3/c1-4-17(11-30)27-23-25-9-8-18(29-23)20-13(2)21(26-14(20)3)22(32)28-19(12-31)15-6-5-7-16(24)10-15;1-11-17(15-6-7-23-20(22-2)26-15)14(9-27)18(24-11)19(29)25-16(10-28)12-4-3-5-13(21)8-12;1-5-12(9-22)20-17-18-8-7-13(21-17)14-10(3)15(19-11(14)4)16(23)24-6-2/h5-10,17,19,26,30-31H,4,11-12H2,1-3H3,(H,28,32)(H,25,27,29);3-8,16,24,27-28H,9-10H2,1-2H3,(H,25,29)(H,22,23,26);7-8,12,19,22H,5-6,9H2,1-4H3,(H,18,20,21)/t17-,19+;16-;12-/m010/s1
InChIKeyKQWIXEIBKCTZQQ-WWJUSNQJSA-N
MW1206.25 g/mol
LogP8.27
Rot. Bonds23

About N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-(hydroxymethyl)-5-methyl-4-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide;ethyl 4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-(hydroxymethyl)-5-methyl-4-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide;ethyl 4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 159214294) has the molecular formula C60H74Cl2N14O9 and a molecular weight of 1206.25 g/mol. Its IUPAC name is N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-(hydroxymethyl)-5-methyl-4-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide;ethyl 4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound NameN-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-(hydroxymethyl)-5-methyl-4-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide;ethyl 4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID159214294
Molecular FormulaC60H74Cl2N14O9
Molecular Weight1206.25 g/mol
Exact Mass1204.51
IUPAC NameN-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-(hydroxymethyl)-5-methyl-4-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide;ethyl 4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(-c2ccnc(N[C@@H](CC)CO)n2)c1C.CC[C@@H](CO)Nc1nccc(-c2c(C)[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2C)n1.CNc1nccc(-c2c(C)[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2CO)n1
InChIInChI=1S/C23H28ClN5O3.C20H22ClN5O3.C17H24N4O3/c1-4-17(11-30)27-23-25-9-8-18(29-23)20-13(2)21(26-14(20)3)22(32)28-19(12-31)15-6-5-7-16(24)10-15;1-11-17(15-6-7-23-20(22-2)26-15)14(9-27)18(24-11)19(29)25-16(10-28)12-4-3-5-13(21)8-12;1-5-12(9-22)20-17-18-8-7-13(21-17)14-10(3)15(19-11(14)4)16(23)24-6-2/h5-10,17,19,26,30-31H,4,11-12H2,1-3H3,(H,28,32)(H,25,27,29);3-8,16,24,27-28H,9-10H2,1-2H3,(H,25,29)(H,22,23,26);7-8,12,19,22H,5-6,9H2,1-4H3,(H,18,20,21)/t17-,19+;16-;12-/m010/s1
InChIKeyKQWIXEIBKCTZQQ-WWJUSNQJSA-N
XLogP8.27
TPSA346.45 Ų
H-Bond Donors13
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001206.25
LogP ≤ 58.27
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1018

Analyze N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-(hydroxymethyl)-5-methyl-4-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide;ethyl 4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 142942828
[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl] 3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate
CID 59837980
4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 10425137
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-(trifluoromethoxyamino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-5-(hydroxymethyl)-3-methyl-4-[2-(2,2,2-trifluoroethoxyamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-(hydroxymethyl)-2-(propan-2-ylamino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 162053875
tert-butyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 59837981
3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid;(2S)-2-[[4-[5-(1-hydroxyethenyl)-2,4-dimethyl-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]butan-1-ol;methane
CID 158415105
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(6-chloropyrimidin-4-yl)-5-(hydroxymethyl)-3-methyl-1H-pyrrole-2-carboxamide
CID 11718730
ethyl 4-[2-(3,5-dichloro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 24762528
[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] diethyl phosphate
CID 58612117
[(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] diethyl phosphate
CID 91899400
[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] dihydrogen phosphate
CID 91899422
2-O-[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278574

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-(hydroxymethyl)-5-methyl-4-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide;ethyl 4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-(hydroxymethyl)-5-methyl-4-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide;ethyl 4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 159214294) is N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-(hydroxymethyl)-5-methyl-4-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide;ethyl 4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-(hydroxymethyl)-5-methyl-4-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide;ethyl 4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-(hydroxymethyl)-5-methyl-4-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide;ethyl 4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(-c2ccnc(N[C@@H](CC)CO)n2)c1C.CC[C@@H](CO)Nc1nccc(-c2c(C)[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2C)n1.CNc1nccc(-c2c(C)[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2CO)n1.
What is the InChIKey of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-(hydroxymethyl)-5-methyl-4-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide;ethyl 4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is KQWIXEIBKCTZQQ-WWJUSNQJSA-N. The full InChI is InChI=1S/C23H28ClN5O3.C20H22ClN5O3.C17H24N4O3/c1-4-17(11-30)27-23-25-9-8-18(29-23)20-13(2)21(26-14(20)3)22(32)28-19(12-31)15-6-5-7-16(24)10-15;1-11-17(15-6-7-23-20(22-2)26-15)14(9-27)18(24-11)19(29)25-16(10-28)12-4-3-5-13(21)8-12;1-5-12(9-22)20-17-18-8-7-13(21-17)14-10(3)15(19-11(14)4)16(23)24-6-2/h5-10,17,19,26,30-31H,4,11-12H2,1-3H3,(H,28,32)(H,25,27,29);3-8,16,24,27-28H,9-10H2,1-2H3,(H,25,29)(H,22,23,26);7-8,12,19,22H,5-6,9H2,1-4H3,(H,18,20,21)/t17-,19+;16-;12-/m010/s1.
What are the key properties of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-(hydroxymethyl)-5-methyl-4-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide;ethyl 4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-(hydroxymethyl)-5-methyl-4-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide;ethyl 4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 1206.25 g/mol, XLogP of 8.27, 23 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-(hydroxymethyl)-5-methyl-4-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide;ethyl 4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 159214294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).