N-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-1,3-thiazole-5-carboxamide

C23H21ClN6O4S — CID 134282899

About N-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-1,3-thiazole-5-carboxamide

N-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-1,3-thiazole-5-carboxamide (PubChem CID 134282899) has the molecular formula C23H21ClN6O4S and a molecular weight of 512.98 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]-1,3-thiazole-5-carboxamide.

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]-1,3-thiazole-5-carboxamide
• PubChem CID: 134282899
• Molecular Formula: C23H21ClN6O4S
• Molecular Weight: 512.98 g/mol
• Exact Mass: 512.10
• IUPAC Name: N-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-1,3-thiazole-5-carboxamide
• SMILES: O=C(Nc1ccc(Cl)c(C(=O)c2c[nH]c3ncnc(N[C@@H]4CC[C@@H](CO)OC4)c23)c1)c1cncs1
• InChI: InChI=1S/C23H21ClN6O4S/c24-17-4-2-12(30-23(33)18-7-25-11-35-18)5-15(17)20(32)16-6-26-21-19(16)22(28-10-27-21)29-13-1-3-14(8-31)34-9-13/h2,4-7,10-11,13-14,31H,1,3,8-9H2,(H,30,33)(H2,26,27,28,29)/t13-,14+/m1/s1
• InChIKey: PCAOVDXJFNZCRJ-KGLIPLIRSA-N
• XLogP: 3.50
• TPSA: 142.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.98
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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]-1,3-thiazole-5-carboxamide?

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]-1,3-thiazole-5-carboxamide (CID 134282899) is N-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-1,3-thiazole-5-carboxamide.

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]-1,3-thiazole-5-carboxamide?

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]-1,3-thiazole-5-carboxamide is O=C(Nc1ccc(Cl)c(C(=O)c2c[nH]c3ncnc(N[C@@H]4CC[C@@H](CO)OC4)c23)c1)c1cncs1.

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]-1,3-thiazole-5-carboxamide?

The InChIKey is PCAOVDXJFNZCRJ-KGLIPLIRSA-N. The full InChI is InChI=1S/C23H21ClN6O4S/c24-17-4-2-12(30-23(33)18-7-25-11-35-18)5-15(17)20(32)16-6-26-21-19(16)22(28-10-27-21)29-13-1-3-14(8-31)34-9-13/h2,4-7,10-11,13-14,31H,1,3,8-9H2,(H,30,33)(H2,26,27,28,29)/t13-,14+/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]-1,3-thiazole-5-carboxamide?

N-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-1,3-thiazole-5-carboxamide has a molecular weight of 512.98 g/mol, XLogP of 3.50, 7 rotatable bonds, 4 hydrogen bond donors, and 9 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]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 134282899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).