N-[4-[2-(7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]oxan-4-amine

C28H36N6O — CID 138686527

About N-[4-[2-(7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]oxan-4-amine

N-[4-[2-(7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]oxan-4-amine (PubChem CID 138686527) has the molecular formula C28H36N6O and a molecular weight of 472.64 g/mol. Its IUPAC name is N-[4-[2-(7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]oxan-4-amine.

Molecular Properties

• Compound Name: N-[4-[2-(7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]oxan-4-amine
• PubChem CID: 138686527
• Molecular Formula: C28H36N6O
• Molecular Weight: 472.64 g/mol
• Exact Mass: 472.30
• IUPAC Name: N-[4-[2-(7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]oxan-4-amine
• SMILES: CC(C)c1c(-c2cn(C)c3ncncc23)[nH]c2ccc(C3CCC(NC4CCOCC4)CC3)nc12
• InChI: InChI=1S/C28H36N6O/c1-17(2)25-26(22-15-34(3)28-21(22)14-29-16-30-28)33-24-9-8-23(32-27(24)25)18-4-6-19(7-5-18)31-20-10-12-35-13-11-20/h8-9,14-20,31,33H,4-7,10-13H2,1-3H3
• InChIKey: BRDLCTZJLGVTKA-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 80.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.64
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[4-[2-(7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]oxan-4-amine (CID 138686527) is N-[4-[2-(7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]oxan-4-amine.

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

The canonical SMILES for N-[4-[2-(7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]oxan-4-amine is CC(C)c1c(-c2cn(C)c3ncncc23)[nH]c2ccc(C3CCC(NC4CCOCC4)CC3)nc12.

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

The InChIKey is BRDLCTZJLGVTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O/c1-17(2)25-26(22-15-34(3)28-21(22)14-29-16-30-28)33-24-9-8-23(32-27(24)25)18-4-6-19(7-5-18)31-20-10-12-35-13-11-20/h8-9,14-20,31,33H,4-7,10-13H2,1-3H3.

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

N-[4-[2-(7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]oxan-4-amine has a molecular weight of 472.64 g/mol, XLogP of 5.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]oxan-4-amine is sourced from PubChem (CID 138686527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).