6-[[2-methyl-7-[2-methylsulfonyl-4-(oxolan-2-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-propan-2-ylpyridine-2-carbonitrile

C32H37N7O4S — CID 134456824

About 6-[[2-methyl-7-[2-methylsulfonyl-4-(oxolan-2-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-propan-2-ylpyridine-2-carbonitrile

6-[[2-methyl-7-[2-methylsulfonyl-4-(oxolan-2-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-propan-2-ylpyridine-2-carbonitrile (PubChem CID 134456824) has the molecular formula C32H37N7O4S and a molecular weight of 615.76 g/mol. Its IUPAC name is 6-[[2-methyl-7-[2-methylsulfonyl-4-(oxolan-2-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-propan-2-ylpyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 6-[[2-methyl-7-[2-methylsulfonyl-4-(oxolan-2-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-propan-2-ylpyridine-2-carbonitrile
• PubChem CID: 134456824
• Molecular Formula: C32H37N7O4S
• Molecular Weight: 615.76 g/mol
• Exact Mass: 615.26
• IUPAC Name: 6-[[2-methyl-7-[2-methylsulfonyl-4-(oxolan-2-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-propan-2-ylpyridine-2-carbonitrile
• SMILES: Cc1nc2c(Nc3ccc(C4CCCO4)cc3S(C)(=O)=O)cc(Nc3ccc(C(C)C)c(C#N)n3)nc2n1C1CCCCO1
• InChI: InChI=1S/C32H37N7O4S/c1-19(2)22-11-13-28(36-25(22)18-33)37-29-17-24(31-32(38-29)39(20(3)34-31)30-9-5-6-14-43-30)35-23-12-10-21(26-8-7-15-42-26)16-27(23)44(4,40)41/h10-13,16-17,19,26,30H,5-9,14-15H2,1-4H3,(H2,35,36,37,38)
• InChIKey: NMXLDJXASTYQHL-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 144.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	615.76
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-[[2-methyl-7-[2-methylsulfonyl-4-(oxolan-2-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-propan-2-ylpyridine-2-carbonitrile?

The IUPAC name of 6-[[2-methyl-7-[2-methylsulfonyl-4-(oxolan-2-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-propan-2-ylpyridine-2-carbonitrile (CID 134456824) is 6-[[2-methyl-7-[2-methylsulfonyl-4-(oxolan-2-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-propan-2-ylpyridine-2-carbonitrile.

What is the SMILES notation for 6-[[2-methyl-7-[2-methylsulfonyl-4-(oxolan-2-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-propan-2-ylpyridine-2-carbonitrile?

The canonical SMILES for 6-[[2-methyl-7-[2-methylsulfonyl-4-(oxolan-2-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-propan-2-ylpyridine-2-carbonitrile is Cc1nc2c(Nc3ccc(C4CCCO4)cc3S(C)(=O)=O)cc(Nc3ccc(C(C)C)c(C#N)n3)nc2n1C1CCCCO1.

What is the InChIKey of 6-[[2-methyl-7-[2-methylsulfonyl-4-(oxolan-2-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-propan-2-ylpyridine-2-carbonitrile?

The InChIKey is NMXLDJXASTYQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O4S/c1-19(2)22-11-13-28(36-25(22)18-33)37-29-17-24(31-32(38-29)39(20(3)34-31)30-9-5-6-14-43-30)35-23-12-10-21(26-8-7-15-42-26)16-27(23)44(4,40)41/h10-13,16-17,19,26,30H,5-9,14-15H2,1-4H3,(H2,35,36,37,38).

What are the key properties of 6-[[2-methyl-7-[2-methylsulfonyl-4-(oxolan-2-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-propan-2-ylpyridine-2-carbonitrile?

6-[[2-methyl-7-[2-methylsulfonyl-4-(oxolan-2-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-propan-2-ylpyridine-2-carbonitrile has a molecular weight of 615.76 g/mol, XLogP of 6.57, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-methyl-7-[2-methylsulfonyl-4-(oxolan-2-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-propan-2-ylpyridine-2-carbonitrile is sourced from PubChem (CID 134456824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).