N-[6-[3-amino-6-[2-(3-methoxyazetidin-1-yl)-4-pyridinyl]pyrazin-2-yl]-3-pyridinyl]-1-(2-chlorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide

C30H28ClN9O3 — CID 90256654

About N-[6-[3-amino-6-[2-(3-methoxyazetidin-1-yl)-4-pyridinyl]pyrazin-2-yl]-3-pyridinyl]-1-(2-chlorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide

N-[6-[3-amino-6-[2-(3-methoxyazetidin-1-yl)-4-pyridinyl]pyrazin-2-yl]-3-pyridinyl]-1-(2-chlorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide (PubChem CID 90256654) has the molecular formula C30H28ClN9O3 and a molecular weight of 598.07 g/mol. Its IUPAC name is N-[6-[3-amino-6-[2-(3-methoxyazetidin-1-yl)-4-pyridinyl]pyrazin-2-yl]-3-pyridinyl]-1-(2-chlorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[6-[3-amino-6-[2-(3-methoxyazetidin-1-yl)-4-pyridinyl]pyrazin-2-yl]-3-pyridinyl]-1-(2-chlorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide
• PubChem CID: 90256654
• Molecular Formula: C30H28ClN9O3
• Molecular Weight: 598.07 g/mol
• Exact Mass: 597.20
• IUPAC Name: N-[6-[3-amino-6-[2-(3-methoxyazetidin-1-yl)-4-pyridinyl]pyrazin-2-yl]-3-pyridinyl]-1-(2-chlorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide
• SMILES: COC1CN(c2cc(-c3cnc(N)c(-c4ccc(NC(=O)c5c(C)n(C)n(-c6ccccc6Cl)c5=O)cn4)n3)ccn2)C1
• InChI: InChI=1S/C30H28ClN9O3/c1-17-26(30(42)40(38(17)2)24-7-5-4-6-21(24)31)29(41)36-19-8-9-22(34-13-19)27-28(32)35-14-23(37-27)18-10-11-33-25(12-18)39-15-20(16-39)43-3/h4-14,20H,15-16H2,1-3H3,(H2,32,35)(H,36,41)
• InChIKey: SDOBYHUJMVNNQG-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 146.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.07
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[6-[3-amino-6-[2-(3-methoxyazetidin-1-yl)-4-pyridinyl]pyrazin-2-yl]-3-pyridinyl]-1-(2-chlorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide?

The IUPAC name of N-[6-[3-amino-6-[2-(3-methoxyazetidin-1-yl)-4-pyridinyl]pyrazin-2-yl]-3-pyridinyl]-1-(2-chlorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide (CID 90256654) is N-[6-[3-amino-6-[2-(3-methoxyazetidin-1-yl)-4-pyridinyl]pyrazin-2-yl]-3-pyridinyl]-1-(2-chlorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide.

What is the SMILES notation for N-[6-[3-amino-6-[2-(3-methoxyazetidin-1-yl)-4-pyridinyl]pyrazin-2-yl]-3-pyridinyl]-1-(2-chlorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide?

The canonical SMILES for N-[6-[3-amino-6-[2-(3-methoxyazetidin-1-yl)-4-pyridinyl]pyrazin-2-yl]-3-pyridinyl]-1-(2-chlorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide is COC1CN(c2cc(-c3cnc(N)c(-c4ccc(NC(=O)c5c(C)n(C)n(-c6ccccc6Cl)c5=O)cn4)n3)ccn2)C1.

What is the InChIKey of N-[6-[3-amino-6-[2-(3-methoxyazetidin-1-yl)-4-pyridinyl]pyrazin-2-yl]-3-pyridinyl]-1-(2-chlorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide?

The InChIKey is SDOBYHUJMVNNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN9O3/c1-17-26(30(42)40(38(17)2)24-7-5-4-6-21(24)31)29(41)36-19-8-9-22(34-13-19)27-28(32)35-14-23(37-27)18-10-11-33-25(12-18)39-15-20(16-39)43-3/h4-14,20H,15-16H2,1-3H3,(H2,32,35)(H,36,41).

What are the key properties of N-[6-[3-amino-6-[2-(3-methoxyazetidin-1-yl)-4-pyridinyl]pyrazin-2-yl]-3-pyridinyl]-1-(2-chlorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide?

N-[6-[3-amino-6-[2-(3-methoxyazetidin-1-yl)-4-pyridinyl]pyrazin-2-yl]-3-pyridinyl]-1-(2-chlorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide has a molecular weight of 598.07 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[3-amino-6-[2-(3-methoxyazetidin-1-yl)-4-pyridinyl]pyrazin-2-yl]-3-pyridinyl]-1-(2-chlorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide is sourced from PubChem (CID 90256654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).