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

C25H23ClN6O4 — CID 134283352

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

3-chloro-4-[4-[[(3S,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-pyridin-2-ylbenzamide (PubChem CID 134283352) has the molecular formula C25H23ClN6O4 and a molecular weight of 506.95 g/mol. Its IUPAC name is 3-chloro-4-[4-[[(3S,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-pyridin-2-ylbenzamide.

Molecular Properties

• Compound Name: 3-chloro-4-[4-[[(3S,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-pyridin-2-ylbenzamide
• PubChem CID: 134283352
• Molecular Formula: C25H23ClN6O4
• Molecular Weight: 506.95 g/mol
• Exact Mass: 506.15
• IUPAC Name: 3-chloro-4-[4-[[(3S,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-pyridin-2-ylbenzamide
• SMILES: O=C(Nc1ccccn1)c1ccc(C(=O)c2c[nH]c3ncnc(N[C@H]4CC[C@@H](CO)OC4)c23)c(Cl)c1
• InChI: InChI=1S/C25H23ClN6O4/c26-19-9-14(25(35)32-20-3-1-2-8-27-20)4-7-17(19)22(34)18-10-28-23-21(18)24(30-13-29-23)31-15-5-6-16(11-33)36-12-15/h1-4,7-10,13,15-16,33H,5-6,11-12H2,(H,27,32,35)(H2,28,29,30,31)/t15-,16-/m0/s1
• InChIKey: TZIHRQAZWMVAJP-HOTGVXAUSA-N
• XLogP: 3.44
• TPSA: 142.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.95
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-chloro-4-[4-[[(3S,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-pyridin-2-ylbenzamide (CID 134283352) is 3-chloro-4-[4-[[(3S,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-pyridin-2-ylbenzamide.

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

The canonical SMILES for 3-chloro-4-[4-[[(3S,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-pyridin-2-ylbenzamide is O=C(Nc1ccccn1)c1ccc(C(=O)c2c[nH]c3ncnc(N[C@H]4CC[C@@H](CO)OC4)c23)c(Cl)c1.

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

The InChIKey is TZIHRQAZWMVAJP-HOTGVXAUSA-N. The full InChI is InChI=1S/C25H23ClN6O4/c26-19-9-14(25(35)32-20-3-1-2-8-27-20)4-7-17(19)22(34)18-10-28-23-21(18)24(30-13-29-23)31-15-5-6-16(11-33)36-12-15/h1-4,7-10,13,15-16,33H,5-6,11-12H2,(H,27,32,35)(H2,28,29,30,31)/t15-,16-/m0/s1.

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

3-chloro-4-[4-[[(3S,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-pyridin-2-ylbenzamide has a molecular weight of 506.95 g/mol, XLogP of 3.44, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[4-[[(3S,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 134283352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).