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

C26H24ClN5O4 — CID 134282787

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

N-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]benzamide (PubChem CID 134282787) has the molecular formula C26H24ClN5O4 and a molecular weight of 505.96 g/mol. Its IUPAC name is N-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]benzamide
• PubChem CID: 134282787
• Molecular Formula: C26H24ClN5O4
• Molecular Weight: 505.96 g/mol
• Exact Mass: 505.15
• IUPAC Name: N-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]benzamide
• SMILES: O=C(Nc1ccc(Cl)c(C(=O)c2c[nH]c3ncnc(N[C@@H]4CC[C@@H](CO)OC4)c23)c1)c1ccccc1
• InChI: InChI=1S/C26H24ClN5O4/c27-21-9-7-16(32-26(35)15-4-2-1-3-5-15)10-19(21)23(34)20-11-28-24-22(20)25(30-14-29-24)31-17-6-8-18(12-33)36-13-17/h1-5,7,9-11,14,17-18,33H,6,8,12-13H2,(H,32,35)(H2,28,29,30,31)/t17-,18+/m1/s1
• InChIKey: ILIYUJLZNCPQFK-MSOLQXFVSA-N
• XLogP: 4.05
• TPSA: 129.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.96
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]benzamide?

The IUPAC name of N-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]benzamide (CID 134282787) is N-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]benzamide.

What is the SMILES notation for N-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]benzamide?

The canonical SMILES for N-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]benzamide is O=C(Nc1ccc(Cl)c(C(=O)c2c[nH]c3ncnc(N[C@@H]4CC[C@@H](CO)OC4)c23)c1)c1ccccc1.

What is the InChIKey of N-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]benzamide?

The InChIKey is ILIYUJLZNCPQFK-MSOLQXFVSA-N. The full InChI is InChI=1S/C26H24ClN5O4/c27-21-9-7-16(32-26(35)15-4-2-1-3-5-15)10-19(21)23(34)20-11-28-24-22(20)25(30-14-29-24)31-17-6-8-18(12-33)36-13-17/h1-5,7,9-11,14,17-18,33H,6,8,12-13H2,(H,32,35)(H2,28,29,30,31)/t17-,18+/m1/s1.

What are the key properties of N-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]benzamide?

N-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]benzamide 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 N-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]benzamide is sourced from PubChem (CID 134282787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).