N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide;ethyl 3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate

C38H48ClN9O4 — CID 157173539

IUPACN-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide;ethyl 3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(-c2ccnc(NC(C)C)n2)c1C.Cc1[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(C)c1-c1ccnc(NC(C)C)n1
InChIInChI=1S/C22H26ClN5O2.C16H22N4O2/c1-12(2)25-22-24-9-8-17(28-22)19-13(3)20(26-14(19)4)21(30)27-18(11-29)15-6-5-7-16(23)10-15;1-6-22-15(21)14-10(4)13(11(5)19-14)12-7-8-17-16(20-12)18-9(2)3/h5-10,12,18,26,29H,11H2,1-4H3,(H,27,30)(H,24,25,28);7-9,19H,6H2,1-5H3,(H,17,18,20)/t18-;/m1./s1
InChIKeyANTCPQGULLPKBH-GMUIIQOCSA-N
MW730.31 g/mol
LogP7.11
Rot. Bonds12

About N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide;ethyl 3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate

N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide;ethyl 3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate (PubChem CID 157173539) has the molecular formula C38H48ClN9O4 and a molecular weight of 730.31 g/mol. Its IUPAC name is N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide;ethyl 3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound NameN-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide;ethyl 3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate
PubChem CID157173539
Molecular FormulaC38H48ClN9O4
Molecular Weight730.31 g/mol
Exact Mass729.35
IUPAC NameN-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide;ethyl 3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(-c2ccnc(NC(C)C)n2)c1C.Cc1[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(C)c1-c1ccnc(NC(C)C)n1
InChIInChI=1S/C22H26ClN5O2.C16H22N4O2/c1-12(2)25-22-24-9-8-17(28-22)19-13(3)20(26-14(19)4)21(30)27-18(11-29)15-6-5-7-16(23)10-15;1-6-22-15(21)14-10(4)13(11(5)19-14)12-7-8-17-16(20-12)18-9(2)3/h5-10,12,18,26,29H,11H2,1-4H3,(H,27,30)(H,24,25,28);7-9,19H,6H2,1-5H3,(H,17,18,20)/t18-;/m1./s1
InChIKeyANTCPQGULLPKBH-GMUIIQOCSA-N
XLogP7.11
TPSA182.83 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500730.31
LogP ≤ 57.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide;ethyl 3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

Pyrimidylpyrrole, 11g
CID 44481764
Pyrimidylpyrrole, 10c
CID 44482038
Pyrimidylpyrrole, 11a
CID 44482039
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
CID 155562528
N-[(1s)-1-(3-Chlorophenyl)-2-Hydroxyethyl]-4-(2-{[(2s)-1-Hydroxybutan-2-Yl]amino}-5-Methylpyrimidin-4-Yl)-1h-Pyrrole-2-Carboxamide
CID 60147038
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
CID 91899403
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
CID 91899346
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
CID 91899335
4-[2-amino-5-(3,5-dichlorophenyl)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide
CID 70701610
[(2S)-2-[[5-chloro-4-[5-[[(1S)-2-(2-methylpropanoyloxy)-1-phenylethyl]carbamoyl]-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]butyl] 2-methylpropanoate
CID 70701869
ethyl 4-[[5-chloro-4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 70701875
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-(2-methylpropylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
CID 91899307

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide;ethyl 3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate?
The IUPAC name of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide;ethyl 3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate (CID 157173539) is N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide;ethyl 3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide;ethyl 3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide;ethyl 3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(-c2ccnc(NC(C)C)n2)c1C.Cc1[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(C)c1-c1ccnc(NC(C)C)n1.
What is the InChIKey of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide;ethyl 3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate?
The InChIKey is ANTCPQGULLPKBH-GMUIIQOCSA-N. The full InChI is InChI=1S/C22H26ClN5O2.C16H22N4O2/c1-12(2)25-22-24-9-8-17(28-22)19-13(3)20(26-14(19)4)21(30)27-18(11-29)15-6-5-7-16(23)10-15;1-6-22-15(21)14-10(4)13(11(5)19-14)12-7-8-17-16(20-12)18-9(2)3/h5-10,12,18,26,29H,11H2,1-4H3,(H,27,30)(H,24,25,28);7-9,19H,6H2,1-5H3,(H,17,18,20)/t18-;/m1./s1.
What are the key properties of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide;ethyl 3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate?
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide;ethyl 3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate has a molecular weight of 730.31 g/mol, XLogP of 7.11, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide;ethyl 3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 157173539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).