4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-phenylbenzamide

C26H24ClN5O4 — CID 134283074

IUPAC4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-phenylbenzamide
SMILESO=C(Nc1ccccc1)c1ccc(Cl)c(C(=O)c2c[nH]c3ncnc(N[C@@H]4CC[C@@H](CO)OC4)c23)c1
InChIInChI=1S/C26H24ClN5O4/c27-21-9-6-15(26(35)32-16-4-2-1-3-5-16)10-19(21)23(34)20-11-28-24-22(20)25(30-14-29-24)31-17-7-8-18(12-33)36-13-17/h1-6,9-11,14,17-18,33H,7-8,12-13H2,(H,32,35)(H2,28,29,30,31)/t17-,18+/m1/s1
InChIKeyWNXTYLOAFQIESA-MSOLQXFVSA-N
MW505.96 g/mol
LogP4.05
Rot. Bonds7

About 4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-phenylbenzamide

4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-phenylbenzamide (PubChem CID 134283074) has the molecular formula C26H24ClN5O4 and a molecular weight of 505.96 g/mol. Its IUPAC name is 4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-phenylbenzamide.

Molecular Properties

Compound Name4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-phenylbenzamide
PubChem CID134283074
Molecular FormulaC26H24ClN5O4
Molecular Weight505.96 g/mol
Exact Mass505.15
IUPAC Name4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-phenylbenzamide
SMILESO=C(Nc1ccccc1)c1ccc(Cl)c(C(=O)c2c[nH]c3ncnc(N[C@@H]4CC[C@@H](CO)OC4)c23)c1
InChIInChI=1S/C26H24ClN5O4/c27-21-9-6-15(26(35)32-16-4-2-1-3-5-16)10-19(21)23(34)20-11-28-24-22(20)25(30-14-29-24)31-17-7-8-18(12-33)36-13-17/h1-6,9-11,14,17-18,33H,7-8,12-13H2,(H,32,35)(H2,28,29,30,31)/t17-,18+/m1/s1
InChIKeyWNXTYLOAFQIESA-MSOLQXFVSA-N
XLogP4.05
TPSA129.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.96
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-phenylbenzamide 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-(4-chloro-3-(4-(((3R,6S)-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl)amino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl)-5,6,7,8-tetrahydroisoquinoline-3-carboxamide
CID 134283258
(S)-N-(cis-4-((5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)cyclohexyl)tetrahydrofuran-2-carboxamide
CID 134282770
N-(4-chloro-3-(4-(((3R,6S)-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl)amino)-7H-pyrrolo[2,3-d] pyrimidine-5-carbonyl)phenyl) benzamide
CID 134282787
(2-chlorophenyl)(4-((trans-4-hydroxy-4-(methoxymethyl)cyclohexyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone
CID 134282805
(2-chloro-4-(phenylamino)phenyl) (4-(((3R,6S)-6-(hydroxymethyl) tetrahydro-2H-pyran-3-yl)amino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl) methanone
CID 134282854
N-(4-chloro-3-(4-(((3R,6S)-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl)amino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl)tetrahydro-2H-pyran-4-carboxamide
CID 134282868
(R)-N-(cis-4-((5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)cyclohexyl)-2-hydroxypropanamide
CID 134282870
(3-chloro-4-(4-(((3R,6S)-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl)amino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl)(4-methylpiperazin-1-yl)methanone
CID 134282879
(4-chloro-3-(4-(((3R,6S)-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl)amino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl)(3,4-dihydroisoquinolin-2(1H)-yl)methanone
CID 134282880
(S)-N-(cis-4-((5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)cyclohexyl)-2-methoxypropanamide
CID 134282881
cis-4-((5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)-N-(tetrahydro-2H-pyran-4-yl)cyclohexane-1-carboxamide
CID 134282884
N-(cis-4-((5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)cyclohexyl)-N-methyl-2-(tetrahydro-2H-pyran-4-yl)acetamide
CID 134282885

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-phenylbenzamide?
The IUPAC name of 4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-phenylbenzamide (CID 134283074) is 4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-phenylbenzamide.
What is the SMILES notation for 4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-phenylbenzamide?
The canonical SMILES for 4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-phenylbenzamide is O=C(Nc1ccccc1)c1ccc(Cl)c(C(=O)c2c[nH]c3ncnc(N[C@@H]4CC[C@@H](CO)OC4)c23)c1.
What is the InChIKey of 4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-phenylbenzamide?
The InChIKey is WNXTYLOAFQIESA-MSOLQXFVSA-N. The full InChI is InChI=1S/C26H24ClN5O4/c27-21-9-6-15(26(35)32-16-4-2-1-3-5-16)10-19(21)23(34)20-11-28-24-22(20)25(30-14-29-24)31-17-7-8-18(12-33)36-13-17/h1-6,9-11,14,17-18,33H,7-8,12-13H2,(H,32,35)(H2,28,29,30,31)/t17-,18+/m1/s1.
What are the key properties of 4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-phenylbenzamide?
4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-phenylbenzamide has a molecular weight of 505.96 g/mol, XLogP of 4.05, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-phenylbenzamide is sourced from PubChem (CID 134283074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).