N-[4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]propanamide

C29H36N8O — CID 142017396

About N-[4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]propanamide

N-[4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]propanamide (PubChem CID 142017396) has the molecular formula C29H36N8O and a molecular weight of 512.66 g/mol. Its IUPAC name is N-[4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]propanamide.

Molecular Properties

• Compound Name: N-[4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]propanamide
• PubChem CID: 142017396
• Molecular Formula: C29H36N8O
• Molecular Weight: 512.66 g/mol
• Exact Mass: 512.30
• IUPAC Name: N-[4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]propanamide
• SMILES: CCC(=O)NC1CCC(Nc2nc(NCc3ccc(-c4ccccn4)cc3)c3ncn(C(C)C)c3n2)CC1
• InChI: InChI=1S/C29H36N8O/c1-4-25(38)33-22-12-14-23(15-13-22)34-29-35-27(26-28(36-29)37(18-32-26)19(2)3)31-17-20-8-10-21(11-9-20)24-7-5-6-16-30-24/h5-11,16,18-19,22-23H,4,12-15,17H2,1-3H3,(H,33,38)(H2,31,34,35,36)
• InChIKey: BDBZKUSJDPBHNY-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 109.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.66
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]propanamide?

The IUPAC name of N-[4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]propanamide (CID 142017396) is N-[4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]propanamide.

What is the SMILES notation for N-[4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]propanamide?

The canonical SMILES for N-[4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]propanamide is CCC(=O)NC1CCC(Nc2nc(NCc3ccc(-c4ccccn4)cc3)c3ncn(C(C)C)c3n2)CC1.

What is the InChIKey of N-[4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]propanamide?

The InChIKey is BDBZKUSJDPBHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O/c1-4-25(38)33-22-12-14-23(15-13-22)34-29-35-27(26-28(36-29)37(18-32-26)19(2)3)31-17-20-8-10-21(11-9-20)24-7-5-6-16-30-24/h5-11,16,18-19,22-23H,4,12-15,17H2,1-3H3,(H,33,38)(H2,31,34,35,36).

What are the key properties of N-[4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]propanamide?

N-[4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]propanamide has a molecular weight of 512.66 g/mol, XLogP of 5.33, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]propanamide is sourced from PubChem (CID 142017396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).