(2S)-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]-5-oxopyrrolidine-2-carboxamide

C24H24ClN9O2S — CID 89470314

About (2S)-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]-5-oxopyrrolidine-2-carboxamide

(2S)-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]-5-oxopyrrolidine-2-carboxamide (PubChem CID 89470314) has the molecular formula C24H24ClN9O2S and a molecular weight of 538.04 g/mol. Its IUPAC name is (2S)-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]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-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]-5-oxopyrrolidine-2-carboxamide
• PubChem CID: 89470314
• Molecular Formula: C24H24ClN9O2S
• Molecular Weight: 538.04 g/mol
• Exact Mass: 537.15
• IUPAC Name: (2S)-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]-5-oxopyrrolidine-2-carboxamide
• SMILES: CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(CNC(=O)[C@@H]4CCC(=O)N4)C3)c2c1Cl
• InChI: InChI=1S/C24H24ClN9O2S/c1-2-14-19(25)18-21(31-14)32-24(37-13-7-16-20(28-9-13)27-6-5-26-16)33-22(18)34-10-12(11-34)8-29-23(36)15-3-4-17(35)30-15/h5-7,9,12,15H,2-4,8,10-11H2,1H3,(H,29,36)(H,30,35)(H,31,32,33)/t15-/m0/s1
• InChIKey: GEOAIZXCJBFWFT-HNNXBMFYSA-N
• XLogP: 2.49
• TPSA: 141.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.04
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-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]-5-oxopyrrolidine-2-carboxamide?

The IUPAC name of (2S)-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]-5-oxopyrrolidine-2-carboxamide (CID 89470314) is (2S)-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]-5-oxopyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-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]-5-oxopyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-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]-5-oxopyrrolidine-2-carboxamide is CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(CNC(=O)[C@@H]4CCC(=O)N4)C3)c2c1Cl.

What is the InChIKey of (2S)-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]-5-oxopyrrolidine-2-carboxamide?

The InChIKey is GEOAIZXCJBFWFT-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H24ClN9O2S/c1-2-14-19(25)18-21(31-14)32-24(37-13-7-16-20(28-9-13)27-6-5-26-16)33-22(18)34-10-12(11-34)8-29-23(36)15-3-4-17(35)30-15/h5-7,9,12,15H,2-4,8,10-11H2,1H3,(H,29,36)(H,30,35)(H,31,32,33)/t15-/m0/s1.

What are the key properties of (2S)-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]-5-oxopyrrolidine-2-carboxamide?

(2S)-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]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 538.04 g/mol, XLogP of 2.49, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-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]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 89470314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).