N-[1-(3-chlorophenyl)-2-hydroxyethyl]-N-methyl-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide

C19H17ClN6O2 — CID 142932784

IUPACN-[1-(3-chlorophenyl)-2-hydroxyethyl]-N-methyl-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide
SMILESCN(C(=O)c1cc(-c2ncnc3nc[nH]c23)c[nH]1)C(CO)c1cccc(Cl)c1
InChIInChI=1S/C19H17ClN6O2/c1-26(15(8-27)11-3-2-4-13(20)5-11)19(28)14-6-12(7-21-14)16-17-18(24-9-22-16)25-10-23-17/h2-7,9-10,15,21,27H,8H2,1H3,(H,22,23,24,25)
InChIKeyZBUDXYSHCPNVKG-UHFFFAOYSA-N
MW396.84 g/mol
LogP2.81
Rot. Bonds5

About N-[1-(3-chlorophenyl)-2-hydroxyethyl]-N-methyl-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide

N-[1-(3-chlorophenyl)-2-hydroxyethyl]-N-methyl-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide (PubChem CID 142932784) has the molecular formula C19H17ClN6O2 and a molecular weight of 396.84 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)-2-hydroxyethyl]-N-methyl-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)-2-hydroxyethyl]-N-methyl-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide
PubChem CID142932784
Molecular FormulaC19H17ClN6O2
Molecular Weight396.84 g/mol
Exact Mass396.11
IUPAC NameN-[1-(3-chlorophenyl)-2-hydroxyethyl]-N-methyl-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide
SMILESCN(C(=O)c1cc(-c2ncnc3nc[nH]c23)c[nH]1)C(CO)c1cccc(Cl)c1
InChIInChI=1S/C19H17ClN6O2/c1-26(15(8-27)11-3-2-4-13(20)5-11)19(28)14-6-12(7-21-14)16-17-18(24-9-22-16)25-10-23-17/h2-7,9-10,15,21,27H,8H2,1H3,(H,22,23,24,25)
InChIKeyZBUDXYSHCPNVKG-UHFFFAOYSA-N
XLogP2.81
TPSA110.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.84
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[1-(3-chlorophenyl)-2-hydroxyethyl]-N-methyl-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide 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

Ulixertinib
CID 11719003
Pyrimidylpyrrole, 11b
CID 44481495
Pyrrolo[1,2-a]pyrazin-1(2H)-one, 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,4-dihydro-7-[2-[(tetrahydro-2H-pyran-4-yl)amino]-4-pyrimidinyl]-
CID 91864560
2-[(1s)-1-(3-Chlorophenyl)-2-Hydroxyethyl]-8-(2-{[(1s,3r)-3-Hydroxycyclopentyl]amino}pyrimidin-4-Yl)-2,3,4,5-Tetrahydro-1h-Pyrrolo[1,2-A][1,4]diazepin-1-One
CID 91864562
4-(2-((2-Chloro-4-fluorophenyl)amino)-5-methyl-4-pyrimidinyl)-N-((1S)-1-(3-chlorophenyl)-2-hydroxyethyl)-1H-pyrrole-2-carboxamide
CID 11634725
1-(5-chloro-2-ethylphenyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide
CID 72737634
1-(5-chloro-2-methylphenyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide
CID 73056517
N-[(1s)-2-Hydroxy-1-Phenylethyl]-4-[5-Methyl-2-(Phenylamino)pyrimidin-4-Yl]-1h-Pyrrole-2-Carboxamide
CID 44480711
4-{2-[(2-Chlorophenyl)amino]-5-Methylpyrimidin-4-Yl}-N-[(1s)-2-Hydroxy-1-Phenylethyl]-1h-Pyrrole-2-Carboxamide
CID 44481490
Pyrimidylpyrrole, 11g
CID 44481764
Pyrimidylpyrrole, 11i
CID 44481765
Pyrimidylpyrrole, 10a
CID 44482037

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)-2-hydroxyethyl]-N-methyl-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[1-(3-chlorophenyl)-2-hydroxyethyl]-N-methyl-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide (CID 142932784) is N-[1-(3-chlorophenyl)-2-hydroxyethyl]-N-methyl-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[1-(3-chlorophenyl)-2-hydroxyethyl]-N-methyl-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[1-(3-chlorophenyl)-2-hydroxyethyl]-N-methyl-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide is CN(C(=O)c1cc(-c2ncnc3nc[nH]c23)c[nH]1)C(CO)c1cccc(Cl)c1.
What is the InChIKey of N-[1-(3-chlorophenyl)-2-hydroxyethyl]-N-methyl-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide?
The InChIKey is ZBUDXYSHCPNVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O2/c1-26(15(8-27)11-3-2-4-13(20)5-11)19(28)14-6-12(7-21-14)16-17-18(24-9-22-16)25-10-23-17/h2-7,9-10,15,21,27H,8H2,1H3,(H,22,23,24,25).
What are the key properties of N-[1-(3-chlorophenyl)-2-hydroxyethyl]-N-methyl-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide?
N-[1-(3-chlorophenyl)-2-hydroxyethyl]-N-methyl-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide has a molecular weight of 396.84 g/mol, XLogP of 2.81, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)-2-hydroxyethyl]-N-methyl-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 142932784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).