N-[1-(3-chlorophenyl)-2-hydroxyethyl]-1-[5-methyl-2-[(2-oxo-3H-1-benzofuran-5-yl)amino]pyrimidin-4-yl]pyrrole-3-carboxamide

C26H22ClN5O4 — CID 167326937

IUPACN-[1-(3-chlorophenyl)-2-hydroxyethyl]-1-[5-methyl-2-[(2-oxo-3H-1-benzofuran-5-yl)amino]pyrimidin-4-yl]pyrrole-3-carboxamide
SMILESCc1cnc(Nc2ccc3c(c2)CC(=O)O3)nc1-n1ccc(C(=O)NC(CO)c2cccc(Cl)c2)c1
InChIInChI=1S/C26H22ClN5O4/c1-15-12-28-26(29-20-5-6-22-18(10-20)11-23(34)36-22)31-24(15)32-8-7-17(13-32)25(35)30-21(14-33)16-3-2-4-19(27)9-16/h2-10,12-13,21,33H,11,14H2,1H3,(H,30,35)(H,28,29,31)
InChIKeyQWPYHNCQPPXSSS-UHFFFAOYSA-N
MW503.95 g/mol
LogP3.90
Rot. Bonds7

About N-[1-(3-chlorophenyl)-2-hydroxyethyl]-1-[5-methyl-2-[(2-oxo-3H-1-benzofuran-5-yl)amino]pyrimidin-4-yl]pyrrole-3-carboxamide

N-[1-(3-chlorophenyl)-2-hydroxyethyl]-1-[5-methyl-2-[(2-oxo-3H-1-benzofuran-5-yl)amino]pyrimidin-4-yl]pyrrole-3-carboxamide (PubChem CID 167326937) has the molecular formula C26H22ClN5O4 and a molecular weight of 503.95 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)-2-hydroxyethyl]-1-[5-methyl-2-[(2-oxo-3H-1-benzofuran-5-yl)amino]pyrimidin-4-yl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)-2-hydroxyethyl]-1-[5-methyl-2-[(2-oxo-3H-1-benzofuran-5-yl)amino]pyrimidin-4-yl]pyrrole-3-carboxamide
PubChem CID167326937
Molecular FormulaC26H22ClN5O4
Molecular Weight503.95 g/mol
Exact Mass503.14
IUPAC NameN-[1-(3-chlorophenyl)-2-hydroxyethyl]-1-[5-methyl-2-[(2-oxo-3H-1-benzofuran-5-yl)amino]pyrimidin-4-yl]pyrrole-3-carboxamide
SMILESCc1cnc(Nc2ccc3c(c2)CC(=O)O3)nc1-n1ccc(C(=O)NC(CO)c2cccc(Cl)c2)c1
InChIInChI=1S/C26H22ClN5O4/c1-15-12-28-26(29-20-5-6-22-18(10-20)11-23(34)36-22)31-24(15)32-8-7-17(13-32)25(35)30-21(14-33)16-3-2-4-19(27)9-16/h2-10,12-13,21,33H,11,14H2,1H3,(H,30,35)(H,28,29,31)
InChIKeyQWPYHNCQPPXSSS-UHFFFAOYSA-N
XLogP3.90
TPSA118.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.95
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-(2-amino-5-methylpyrimidin-4-yl)-N-[(1S)-1-(3-chlorophenyl)propyl]pyrrole-3-carboxamide
CID 170154129
N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-1-[2-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide;sulfane
CID 159111996
N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-1-[2-(3-ethyl-4,5-dimethoxyanilino)-5-methylpyrimidin-4-yl]pyrrole-3-carboxamide
CID 170154058
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[5-methyl-2-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazole-4-carboxamide;sulfane
CID 158763190
1-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]-N-[(3-chlorophenyl)methyl]pyrrole-3-carboxamide
CID 145213430
1-[2-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-4-yl]-N-(1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl)pyrrole-3-carboxamide
CID 175501754
N-[2-hydroxy-1-(3-methylphenyl)ethyl]-1-[5-methyl-2-(oxolan-3-ylamino)-4-pyridinyl]pyrrole-3-carboxamide
CID 145213516
N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(2-fluoro-5-methyl-4-pyridinyl)benzamide
CID 68513544
2,2-difluoro-1,3-benzodioxol-5-amine;methyl 1-(2-chloro-5-methylpyrimidin-4-yl)pyrrole-3-carboxylate;methyl 1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-methylpyrimidin-4-yl]pyrrole-3-carboxylate
CID 158253826
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-(propan-2-ylamino)-4-pyridinyl]benzamide
CID 10410077
N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-(2-methylanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
CID 75034278
4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-methyl-1H-pyrrole-2-carboxamide
CID 10456344

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)-2-hydroxyethyl]-1-[5-methyl-2-[(2-oxo-3H-1-benzofuran-5-yl)amino]pyrimidin-4-yl]pyrrole-3-carboxamide?
The IUPAC name of N-[1-(3-chlorophenyl)-2-hydroxyethyl]-1-[5-methyl-2-[(2-oxo-3H-1-benzofuran-5-yl)amino]pyrimidin-4-yl]pyrrole-3-carboxamide (CID 167326937) is N-[1-(3-chlorophenyl)-2-hydroxyethyl]-1-[5-methyl-2-[(2-oxo-3H-1-benzofuran-5-yl)amino]pyrimidin-4-yl]pyrrole-3-carboxamide.
What is the SMILES notation for N-[1-(3-chlorophenyl)-2-hydroxyethyl]-1-[5-methyl-2-[(2-oxo-3H-1-benzofuran-5-yl)amino]pyrimidin-4-yl]pyrrole-3-carboxamide?
The canonical SMILES for N-[1-(3-chlorophenyl)-2-hydroxyethyl]-1-[5-methyl-2-[(2-oxo-3H-1-benzofuran-5-yl)amino]pyrimidin-4-yl]pyrrole-3-carboxamide is Cc1cnc(Nc2ccc3c(c2)CC(=O)O3)nc1-n1ccc(C(=O)NC(CO)c2cccc(Cl)c2)c1.
What is the InChIKey of N-[1-(3-chlorophenyl)-2-hydroxyethyl]-1-[5-methyl-2-[(2-oxo-3H-1-benzofuran-5-yl)amino]pyrimidin-4-yl]pyrrole-3-carboxamide?
The InChIKey is QWPYHNCQPPXSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5O4/c1-15-12-28-26(29-20-5-6-22-18(10-20)11-23(34)36-22)31-24(15)32-8-7-17(13-32)25(35)30-21(14-33)16-3-2-4-19(27)9-16/h2-10,12-13,21,33H,11,14H2,1H3,(H,30,35)(H,28,29,31).
What are the key properties of N-[1-(3-chlorophenyl)-2-hydroxyethyl]-1-[5-methyl-2-[(2-oxo-3H-1-benzofuran-5-yl)amino]pyrimidin-4-yl]pyrrole-3-carboxamide?
N-[1-(3-chlorophenyl)-2-hydroxyethyl]-1-[5-methyl-2-[(2-oxo-3H-1-benzofuran-5-yl)amino]pyrimidin-4-yl]pyrrole-3-carboxamide has a molecular weight of 503.95 g/mol, XLogP of 3.90, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)-2-hydroxyethyl]-1-[5-methyl-2-[(2-oxo-3H-1-benzofuran-5-yl)amino]pyrimidin-4-yl]pyrrole-3-carboxamide is sourced from PubChem (CID 167326937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).