N-[2-methyl-7-[2-[methyl(methylsulfonyl)amino]-4-(oxan-4-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide

C29H38N6O5S — CID 134456685

About N-[2-methyl-7-[2-[methyl(methylsulfonyl)amino]-4-(oxan-4-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide

N-[2-methyl-7-[2-[methyl(methylsulfonyl)amino]-4-(oxan-4-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (PubChem CID 134456685) has the molecular formula C29H38N6O5S and a molecular weight of 582.73 g/mol. Its IUPAC name is N-[2-methyl-7-[2-[methyl(methylsulfonyl)amino]-4-(oxan-4-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[2-methyl-7-[2-[methyl(methylsulfonyl)amino]-4-(oxan-4-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
• PubChem CID: 134456685
• Molecular Formula: C29H38N6O5S
• Molecular Weight: 582.73 g/mol
• Exact Mass: 582.26
• IUPAC Name: N-[2-methyl-7-[2-[methyl(methylsulfonyl)amino]-4-(oxan-4-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
• SMILES: Cc1nc2c(Nc3ccc(C4CCOCC4)cc3N(C)S(C)(=O)=O)cc(NC(=O)C3CC3)nc2n1C1CCCCO1
• InChI: InChI=1S/C29H38N6O5S/c1-18-30-27-23(17-25(33-29(36)20-7-8-20)32-28(27)35(18)26-6-4-5-13-40-26)31-22-10-9-21(19-11-14-39-15-12-19)16-24(22)34(2)41(3,37)38/h9-10,16-17,19-20,26H,4-8,11-15H2,1-3H3,(H2,31,32,33,36)
• InChIKey: BZLVDTSBTLBQBO-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 127.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.73
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-7-[2-[methyl(methylsulfonyl)amino]-4-(oxan-4-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?

The IUPAC name of N-[2-methyl-7-[2-[methyl(methylsulfonyl)amino]-4-(oxan-4-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (CID 134456685) is N-[2-methyl-7-[2-[methyl(methylsulfonyl)amino]-4-(oxan-4-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[2-methyl-7-[2-[methyl(methylsulfonyl)amino]-4-(oxan-4-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[2-methyl-7-[2-[methyl(methylsulfonyl)amino]-4-(oxan-4-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is Cc1nc2c(Nc3ccc(C4CCOCC4)cc3N(C)S(C)(=O)=O)cc(NC(=O)C3CC3)nc2n1C1CCCCO1.

What is the InChIKey of N-[2-methyl-7-[2-[methyl(methylsulfonyl)amino]-4-(oxan-4-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?

The InChIKey is BZLVDTSBTLBQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O5S/c1-18-30-27-23(17-25(33-29(36)20-7-8-20)32-28(27)35(18)26-6-4-5-13-40-26)31-22-10-9-21(19-11-14-39-15-12-19)16-24(22)34(2)41(3,37)38/h9-10,16-17,19-20,26H,4-8,11-15H2,1-3H3,(H2,31,32,33,36).

What are the key properties of N-[2-methyl-7-[2-[methyl(methylsulfonyl)amino]-4-(oxan-4-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?

N-[2-methyl-7-[2-[methyl(methylsulfonyl)amino]-4-(oxan-4-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide has a molecular weight of 582.73 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methyl-7-[2-[methyl(methylsulfonyl)amino]-4-(oxan-4-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is sourced from PubChem (CID 134456685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).