3-chloro-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide

C26H28ClN5O5 — CID 134283025

About 3-chloro-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide

3-chloro-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide (PubChem CID 134283025) has the molecular formula C26H28ClN5O5 and a molecular weight of 525.99 g/mol. Its IUPAC name is 3-chloro-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide.

Molecular Properties

• Compound Name: 3-chloro-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide
• PubChem CID: 134283025
• Molecular Formula: C26H28ClN5O5
• Molecular Weight: 525.99 g/mol
• Exact Mass: 525.18
• IUPAC Name: 3-chloro-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide
• SMILES: O=C(NC1CC2(COC2)C1)c1ccc(C(=O)c2c[nH]c3ncnc(N[C@@H]4CC[C@@H](CO)OC4)c23)c(Cl)c1
• InChI: InChI=1S/C26H28ClN5O5/c27-20-5-14(25(35)32-16-6-26(7-16)11-36-12-26)1-4-18(20)22(34)19-8-28-23-21(19)24(30-13-29-23)31-15-2-3-17(9-33)37-10-15/h1,4-5,8,13,15-17,33H,2-3,6-7,9-12H2,(H,32,35)(H2,28,29,30,31)/t15-,17+/m1/s1
• InChIKey: VPOZQRAMYSXFRK-WBVHZDCISA-N
• XLogP: 2.70
• TPSA: 138.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.99
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide?

The IUPAC name of 3-chloro-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide (CID 134283025) is 3-chloro-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide.

What is the SMILES notation for 3-chloro-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide?

The canonical SMILES for 3-chloro-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide is O=C(NC1CC2(COC2)C1)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-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide?

The InChIKey is VPOZQRAMYSXFRK-WBVHZDCISA-N. The full InChI is InChI=1S/C26H28ClN5O5/c27-20-5-14(25(35)32-16-6-26(7-16)11-36-12-26)1-4-18(20)22(34)19-8-28-23-21(19)24(30-13-29-23)31-15-2-3-17(9-33)37-10-15/h1,4-5,8,13,15-17,33H,2-3,6-7,9-12H2,(H,32,35)(H2,28,29,30,31)/t15-,17+/m1/s1.

What are the key properties of 3-chloro-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide?

3-chloro-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide has a molecular weight of 525.99 g/mol, XLogP of 2.70, 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-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide is sourced from PubChem (CID 134283025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).