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]oxolane-2-carboxamide

C24H25ClN8O2S — CID 89470448

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]oxolane-2-carboxamide

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]oxolane-2-carboxamide (PubChem CID 89470448) has the molecular formula C24H25ClN8O2S and a molecular weight of 525.04 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]oxolane-2-carboxamide.

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]oxolane-2-carboxamide
• PubChem CID: 89470448
• Molecular Formula: C24H25ClN8O2S
• Molecular Weight: 525.04 g/mol
• Exact Mass: 524.15
• 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]oxolane-2-carboxamide
• SMILES: CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(CNC(=O)C4CCCO4)C3)c2c1Cl
• InChI: InChI=1S/C24H25ClN8O2S/c1-2-15-19(25)18-21(30-15)31-24(36-14-8-16-20(28-10-14)27-6-5-26-16)32-22(18)33-11-13(12-33)9-29-23(34)17-4-3-7-35-17/h5-6,8,10,13,17H,2-4,7,9,11-12H2,1H3,(H,29,34)(H,30,31,32)
• InChIKey: PLRAKDULJOSYIW-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 121.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.04
LogP ≤ 5	3.39
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]oxolane-2-carboxamide?

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]oxolane-2-carboxamide (CID 89470448) 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]oxolane-2-carboxamide.

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]oxolane-2-carboxamide?

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]oxolane-2-carboxamide is CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(CNC(=O)C4CCCO4)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]oxolane-2-carboxamide?

The InChIKey is PLRAKDULJOSYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN8O2S/c1-2-15-19(25)18-21(30-15)31-24(36-14-8-16-20(28-10-14)27-6-5-26-16)32-22(18)33-11-13(12-33)9-29-23(34)17-4-3-7-35-17/h5-6,8,10,13,17H,2-4,7,9,11-12H2,1H3,(H,29,34)(H,30,31,32).

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]oxolane-2-carboxamide?

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]oxolane-2-carboxamide has a molecular weight of 525.04 g/mol, XLogP of 3.39, 7 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]oxolane-2-carboxamide is sourced from PubChem (CID 89470448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).