(3S,4S)-4-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide

C25H29ClN8OS — CID 126563706

About (3S,4S)-4-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide

(3S,4S)-4-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide (PubChem CID 126563706) has the molecular formula C25H29ClN8OS and a molecular weight of 525.08 g/mol. Its IUPAC name is (3S,4S)-4-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4S)-4-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide
• PubChem CID: 126563706
• Molecular Formula: C25H29ClN8OS
• Molecular Weight: 525.08 g/mol
• Exact Mass: 524.19
• IUPAC Name: (3S,4S)-4-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide
• SMILES: CCc1[nH]c2nc(Sc3cnc4cccnc4c3)nc(N3C[C@@H](N)[C@@H](C(=O)NCC(C)C)C3)c2c1Cl
• InChI: InChI=1S/C25H29ClN8OS/c1-4-17-21(26)20-22(31-17)32-25(36-14-8-19-18(29-10-14)6-5-7-28-19)33-23(20)34-11-15(16(27)12-34)24(35)30-9-13(2)3/h5-8,10,13,15-16H,4,9,11-12,27H2,1-3H3,(H,30,35)(H,31,32,33)/t15-,16+/m0/s1
• InChIKey: WUSFTLSQOZGYCR-JKSUJKDBSA-N
• XLogP: 3.80
• TPSA: 125.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.08
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide?

The IUPAC name of (3S,4S)-4-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide (CID 126563706) is (3S,4S)-4-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide.

What is the SMILES notation for (3S,4S)-4-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide?

The canonical SMILES for (3S,4S)-4-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide is CCc1[nH]c2nc(Sc3cnc4cccnc4c3)nc(N3C[C@@H](N)[C@@H](C(=O)NCC(C)C)C3)c2c1Cl.

What is the InChIKey of (3S,4S)-4-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide?

The InChIKey is WUSFTLSQOZGYCR-JKSUJKDBSA-N. The full InChI is InChI=1S/C25H29ClN8OS/c1-4-17-21(26)20-22(31-17)32-25(36-14-8-19-18(29-10-14)6-5-7-28-19)33-23(20)34-11-15(16(27)12-34)24(35)30-9-13(2)3/h5-8,10,13,15-16H,4,9,11-12,27H2,1-3H3,(H,30,35)(H,31,32,33)/t15-,16+/m0/s1.

What are the key properties of (3S,4S)-4-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide?

(3S,4S)-4-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide has a molecular weight of 525.08 g/mol, XLogP of 3.80, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-4-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 126563706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).