N-[(4,4-difluorocyclohexyl)methyl]-5-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C23H27F2N7 — CID 168773196

About N-[(4,4-difluorocyclohexyl)methyl]-5-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine

N-[(4,4-difluorocyclohexyl)methyl]-5-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 168773196) has the molecular formula C23H27F2N7 and a molecular weight of 439.51 g/mol. Its IUPAC name is N-[(4,4-difluorocyclohexyl)methyl]-5-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[(4,4-difluorocyclohexyl)methyl]-5-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
• PubChem CID: 168773196
• Molecular Formula: C23H27F2N7
• Molecular Weight: 439.51 g/mol
• Exact Mass: 439.23
• IUPAC Name: N-[(4,4-difluorocyclohexyl)methyl]-5-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
• SMILES: Cc1nc2ncc(-c3c[nH]c4nc(NCC5CCC(F)(F)CC5)ncc34)cc2n1C(C)C
• InChI: InChI=1S/C23H27F2N7/c1-13(2)32-14(3)30-21-19(32)8-16(10-26-21)17-11-27-20-18(17)12-29-22(31-20)28-9-15-4-6-23(24,25)7-5-15/h8,10-13,15H,4-7,9H2,1-3H3,(H2,27,28,29,31)
• InChIKey: CJWGNDYZPDBOGA-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 84.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.51
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4,4-difluorocyclohexyl)methyl]-5-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?

The IUPAC name of N-[(4,4-difluorocyclohexyl)methyl]-5-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 168773196) is N-[(4,4-difluorocyclohexyl)methyl]-5-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

What is the SMILES notation for N-[(4,4-difluorocyclohexyl)methyl]-5-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?

The canonical SMILES for N-[(4,4-difluorocyclohexyl)methyl]-5-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine is Cc1nc2ncc(-c3c[nH]c4nc(NCC5CCC(F)(F)CC5)ncc34)cc2n1C(C)C.

What is the InChIKey of N-[(4,4-difluorocyclohexyl)methyl]-5-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?

The InChIKey is CJWGNDYZPDBOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N7/c1-13(2)32-14(3)30-21-19(32)8-16(10-26-21)17-11-27-20-18(17)12-29-22(31-20)28-9-15-4-6-23(24,25)7-5-15/h8,10-13,15H,4-7,9H2,1-3H3,(H2,27,28,29,31).

What are the key properties of N-[(4,4-difluorocyclohexyl)methyl]-5-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?

N-[(4,4-difluorocyclohexyl)methyl]-5-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 439.51 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4,4-difluorocyclohexyl)methyl]-5-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 168773196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).