5-chloro-2-methyl-N-[2-methylsulfonyl-4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine

C25H29ClN6O3S — CID 134455980

About 5-chloro-2-methyl-N-[2-methylsulfonyl-4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine

5-chloro-2-methyl-N-[2-methylsulfonyl-4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (PubChem CID 134455980) has the molecular formula C25H29ClN6O3S and a molecular weight of 529.07 g/mol. Its IUPAC name is 5-chloro-2-methyl-N-[2-methylsulfonyl-4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine.

Molecular Properties

• Compound Name: 5-chloro-2-methyl-N-[2-methylsulfonyl-4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
• PubChem CID: 134455980
• Molecular Formula: C25H29ClN6O3S
• Molecular Weight: 529.07 g/mol
• Exact Mass: 528.17
• IUPAC Name: 5-chloro-2-methyl-N-[2-methylsulfonyl-4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
• SMILES: Cc1nn(C)c(C)c1-c1ccc(Nc2cc(Cl)nc3c2nc(C)n3C2CCCCO2)c(S(C)(=O)=O)c1
• InChI: InChI=1S/C25H29ClN6O3S/c1-14-23(15(2)31(4)30-14)17-9-10-18(20(12-17)36(5,33)34)28-19-13-21(26)29-25-24(19)27-16(3)32(25)22-8-6-7-11-35-22/h9-10,12-13,22H,6-8,11H2,1-5H3,(H,28,29)
• InChIKey: YCJUBRGUVQMHAS-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 103.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.07
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-N-[2-methylsulfonyl-4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?

The IUPAC name of 5-chloro-2-methyl-N-[2-methylsulfonyl-4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (CID 134455980) is 5-chloro-2-methyl-N-[2-methylsulfonyl-4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine.

What is the SMILES notation for 5-chloro-2-methyl-N-[2-methylsulfonyl-4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?

The canonical SMILES for 5-chloro-2-methyl-N-[2-methylsulfonyl-4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is Cc1nn(C)c(C)c1-c1ccc(Nc2cc(Cl)nc3c2nc(C)n3C2CCCCO2)c(S(C)(=O)=O)c1.

What is the InChIKey of 5-chloro-2-methyl-N-[2-methylsulfonyl-4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?

The InChIKey is YCJUBRGUVQMHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN6O3S/c1-14-23(15(2)31(4)30-14)17-9-10-18(20(12-17)36(5,33)34)28-19-13-21(26)29-25-24(19)27-16(3)32(25)22-8-6-7-11-35-22/h9-10,12-13,22H,6-8,11H2,1-5H3,(H,28,29).

What are the key properties of 5-chloro-2-methyl-N-[2-methylsulfonyl-4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?

5-chloro-2-methyl-N-[2-methylsulfonyl-4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine has a molecular weight of 529.07 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-methyl-N-[2-methylsulfonyl-4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 134455980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).