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

C26H25N5O4 — CID 134283153

IUPAC4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-phenylbenzamide
SMILESO=C(Nc1ccccc1)c1ccc(C(=O)c2c[nH]c3ncnc(N[C@@H]4CC[C@@H](CO)OC4)c23)cc1
InChIInChI=1S/C26H25N5O4/c32-13-20-11-10-19(14-35-20)30-25-22-21(12-27-24(22)28-15-29-25)23(33)16-6-8-17(9-7-16)26(34)31-18-4-2-1-3-5-18/h1-9,12,15,19-20,32H,10-11,13-14H2,(H,31,34)(H2,27,28,29,30)/t19-,20+/m1/s1
InChIKeyFECLCPVXLOEJMY-UXHICEINSA-N
MW471.52 g/mol
LogP3.39
Rot. Bonds7

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

4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-phenylbenzamide (PubChem CID 134283153) has the molecular formula C26H25N5O4 and a molecular weight of 471.52 g/mol. Its IUPAC name is 4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-phenylbenzamide.

Molecular Properties

Compound Name4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-phenylbenzamide
PubChem CID134283153
Molecular FormulaC26H25N5O4
Molecular Weight471.52 g/mol
Exact Mass471.19
IUPAC Name4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-phenylbenzamide
SMILESO=C(Nc1ccccc1)c1ccc(C(=O)c2c[nH]c3ncnc(N[C@@H]4CC[C@@H](CO)OC4)c23)cc1
InChIInChI=1S/C26H25N5O4/c32-13-20-11-10-19(14-35-20)30-25-22-21(12-27-24(22)28-15-29-25)23(33)16-6-8-17(9-7-16)26(34)31-18-4-2-1-3-5-18/h1-9,12,15,19-20,32H,10-11,13-14H2,(H,31,34)(H2,27,28,29,30)/t19-,20+/m1/s1
InChIKeyFECLCPVXLOEJMY-UXHICEINSA-N
XLogP3.39
TPSA129.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-phenylbenzamide?
The IUPAC name of 4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-phenylbenzamide (CID 134283153) is 4-[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-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-phenylbenzamide?
The canonical SMILES for 4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-phenylbenzamide is O=C(Nc1ccccc1)c1ccc(C(=O)c2c[nH]c3ncnc(N[C@@H]4CC[C@@H](CO)OC4)c23)cc1.
What is the InChIKey of 4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-phenylbenzamide?
The InChIKey is FECLCPVXLOEJMY-UXHICEINSA-N. The full InChI is InChI=1S/C26H25N5O4/c32-13-20-11-10-19(14-35-20)30-25-22-21(12-27-24(22)28-15-29-25)23(33)16-6-8-17(9-7-16)26(34)31-18-4-2-1-3-5-18/h1-9,12,15,19-20,32H,10-11,13-14H2,(H,31,34)(H2,27,28,29,30)/t19-,20+/m1/s1.
What are the key properties of 4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-phenylbenzamide?
4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-phenylbenzamide has a molecular weight of 471.52 g/mol, XLogP of 3.39, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-phenylbenzamide is sourced from PubChem (CID 134283153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).