N-[[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methyl]-3-piperidin-1-ylpropanamide

C27H32ClN9OS — CID 89470313

About N-[[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methyl]-3-piperidin-1-ylpropanamide

N-[[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methyl]-3-piperidin-1-ylpropanamide (PubChem CID 89470313) has the molecular formula C27H32ClN9OS and a molecular weight of 566.14 g/mol. Its IUPAC name is N-[[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methyl]-3-piperidin-1-ylpropanamide.

Molecular Properties

• Compound Name: N-[[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methyl]-3-piperidin-1-ylpropanamide
• PubChem CID: 89470313
• Molecular Formula: C27H32ClN9OS
• Molecular Weight: 566.14 g/mol
• Exact Mass: 565.21
• IUPAC Name: N-[[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methyl]-3-piperidin-1-ylpropanamide
• SMILES: CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(CNC(=O)CCN4CCCCC4)C3)c2c1Cl
• InChI: InChI=1S/C27H32ClN9OS/c1-2-19-23(28)22-25(33-19)34-27(39-18-12-20-24(32-14-18)30-8-7-29-20)35-26(22)37-15-17(16-37)13-31-21(38)6-11-36-9-4-3-5-10-36/h7-8,12,14,17H,2-6,9-11,13,15-16H2,1H3,(H,31,38)(H,33,34,35)
• InChIKey: WCGBQEQGZJLRCG-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 115.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.14
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methyl]-3-piperidin-1-ylpropanamide?

The IUPAC name of N-[[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methyl]-3-piperidin-1-ylpropanamide (CID 89470313) is N-[[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methyl]-3-piperidin-1-ylpropanamide.

What is the SMILES notation for N-[[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methyl]-3-piperidin-1-ylpropanamide?

The canonical SMILES for N-[[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methyl]-3-piperidin-1-ylpropanamide is CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(CNC(=O)CCN4CCCCC4)C3)c2c1Cl.

What is the InChIKey of N-[[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methyl]-3-piperidin-1-ylpropanamide?

The InChIKey is WCGBQEQGZJLRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN9OS/c1-2-19-23(28)22-25(33-19)34-27(39-18-12-20-24(32-14-18)30-8-7-29-20)35-26(22)37-15-17(16-37)13-31-21(38)6-11-36-9-4-3-5-10-36/h7-8,12,14,17H,2-6,9-11,13,15-16H2,1H3,(H,31,38)(H,33,34,35).

What are the key properties of N-[[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methyl]-3-piperidin-1-ylpropanamide?

N-[[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methyl]-3-piperidin-1-ylpropanamide has a molecular weight of 566.14 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methyl]-3-piperidin-1-ylpropanamide is sourced from PubChem (CID 89470313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).