2-amino-N-[(4-chloro-5-cyano-2-pyridinyl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide

C24H20ClN7O — CID 156830834

About 2-amino-N-[(4-chloro-5-cyano-2-pyridinyl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide

2-amino-N-[(4-chloro-5-cyano-2-pyridinyl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide (PubChem CID 156830834) has the molecular formula C24H20ClN7O and a molecular weight of 457.93 g/mol. Its IUPAC name is 2-amino-N-[(4-chloro-5-cyano-2-pyridinyl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(4-chloro-5-cyano-2-pyridinyl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide
• PubChem CID: 156830834
• Molecular Formula: C24H20ClN7O
• Molecular Weight: 457.93 g/mol
• Exact Mass: 457.14
• IUPAC Name: 2-amino-N-[(4-chloro-5-cyano-2-pyridinyl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide
• SMILES: Cc1cc2cc(C(=O)N(Cc3cc(Cl)c(C#N)cn3)[C@H](C)c3ncccn3)ccc2nc1N
• InChI: InChI=1S/C24H20ClN7O/c1-14-8-17-9-16(4-5-21(17)31-22(14)27)24(33)32(15(2)23-28-6-3-7-29-23)13-19-10-20(25)18(11-26)12-30-19/h3-10,12,15H,13H2,1-2H3,(H2,27,31)/t15-/m1/s1
• InChIKey: UMUKLBSLYRKNAG-OAHLLOKOSA-N
• XLogP: 4.24
• TPSA: 121.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.93
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(4-chloro-5-cyano-2-pyridinyl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide?

The IUPAC name of 2-amino-N-[(4-chloro-5-cyano-2-pyridinyl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide (CID 156830834) is 2-amino-N-[(4-chloro-5-cyano-2-pyridinyl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide.

What is the SMILES notation for 2-amino-N-[(4-chloro-5-cyano-2-pyridinyl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide?

The canonical SMILES for 2-amino-N-[(4-chloro-5-cyano-2-pyridinyl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide is Cc1cc2cc(C(=O)N(Cc3cc(Cl)c(C#N)cn3)[C@H](C)c3ncccn3)ccc2nc1N.

What is the InChIKey of 2-amino-N-[(4-chloro-5-cyano-2-pyridinyl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide?

The InChIKey is UMUKLBSLYRKNAG-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H20ClN7O/c1-14-8-17-9-16(4-5-21(17)31-22(14)27)24(33)32(15(2)23-28-6-3-7-29-23)13-19-10-20(25)18(11-26)12-30-19/h3-10,12,15H,13H2,1-2H3,(H2,27,31)/t15-/m1/s1.

What are the key properties of 2-amino-N-[(4-chloro-5-cyano-2-pyridinyl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide?

2-amino-N-[(4-chloro-5-cyano-2-pyridinyl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide has a molecular weight of 457.93 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(4-chloro-5-cyano-2-pyridinyl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide is sourced from PubChem (CID 156830834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).