(3R)-3-[[9-(4-carbamoylcyclohexyl)-8-(2,6-dichloro-4-cyanoanilino)purin-2-yl]amino]-N-methylpiperidine-1-carboxamide

C26H30Cl2N10O2 — CID 121253469

About (3R)-3-[[9-(4-carbamoylcyclohexyl)-8-(2,6-dichloro-4-cyanoanilino)purin-2-yl]amino]-N-methylpiperidine-1-carboxamide

(3R)-3-[[9-(4-carbamoylcyclohexyl)-8-(2,6-dichloro-4-cyanoanilino)purin-2-yl]amino]-N-methylpiperidine-1-carboxamide (PubChem CID 121253469) has the molecular formula C26H30Cl2N10O2 and a molecular weight of 585.50 g/mol. Its IUPAC name is (3R)-3-[[9-(4-carbamoylcyclohexyl)-8-(2,6-dichloro-4-cyanoanilino)purin-2-yl]amino]-N-methylpiperidine-1-carboxamide.

Molecular Properties

• Compound Name: (3R)-3-[[9-(4-carbamoylcyclohexyl)-8-(2,6-dichloro-4-cyanoanilino)purin-2-yl]amino]-N-methylpiperidine-1-carboxamide
• PubChem CID: 121253469
• Molecular Formula: C26H30Cl2N10O2
• Molecular Weight: 585.50 g/mol
• Exact Mass: 584.19
• IUPAC Name: (3R)-3-[[9-(4-carbamoylcyclohexyl)-8-(2,6-dichloro-4-cyanoanilino)purin-2-yl]amino]-N-methylpiperidine-1-carboxamide
• SMILES: CNC(=O)N1CCC[C@@H](Nc2ncc3nc(Nc4c(Cl)cc(C#N)cc4Cl)n(C4CCC(C(N)=O)CC4)c3n2)C1
• InChI: InChI=1S/C26H30Cl2N10O2/c1-31-26(40)37-8-2-3-16(13-37)33-24-32-12-20-23(36-24)38(17-6-4-15(5-7-17)22(30)39)25(34-20)35-21-18(27)9-14(11-29)10-19(21)28/h9-10,12,15-17H,2-8,13H2,1H3,(H2,30,39)(H,31,40)(H,34,35)(H,32,33,36)/t15?,16-,17?/m1/s1
• InChIKey: DDFRSQKOMJPDLE-AQFXKWCLSA-N
• XLogP: 4.18
• TPSA: 166.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.50
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[9-(4-carbamoylcyclohexyl)-8-(2,6-dichloro-4-cyanoanilino)purin-2-yl]amino]-N-methylpiperidine-1-carboxamide?

The IUPAC name of (3R)-3-[[9-(4-carbamoylcyclohexyl)-8-(2,6-dichloro-4-cyanoanilino)purin-2-yl]amino]-N-methylpiperidine-1-carboxamide (CID 121253469) is (3R)-3-[[9-(4-carbamoylcyclohexyl)-8-(2,6-dichloro-4-cyanoanilino)purin-2-yl]amino]-N-methylpiperidine-1-carboxamide.

What is the SMILES notation for (3R)-3-[[9-(4-carbamoylcyclohexyl)-8-(2,6-dichloro-4-cyanoanilino)purin-2-yl]amino]-N-methylpiperidine-1-carboxamide?

The canonical SMILES for (3R)-3-[[9-(4-carbamoylcyclohexyl)-8-(2,6-dichloro-4-cyanoanilino)purin-2-yl]amino]-N-methylpiperidine-1-carboxamide is CNC(=O)N1CCC[C@@H](Nc2ncc3nc(Nc4c(Cl)cc(C#N)cc4Cl)n(C4CCC(C(N)=O)CC4)c3n2)C1.

What is the InChIKey of (3R)-3-[[9-(4-carbamoylcyclohexyl)-8-(2,6-dichloro-4-cyanoanilino)purin-2-yl]amino]-N-methylpiperidine-1-carboxamide?

The InChIKey is DDFRSQKOMJPDLE-AQFXKWCLSA-N. The full InChI is InChI=1S/C26H30Cl2N10O2/c1-31-26(40)37-8-2-3-16(13-37)33-24-32-12-20-23(36-24)38(17-6-4-15(5-7-17)22(30)39)25(34-20)35-21-18(27)9-14(11-29)10-19(21)28/h9-10,12,15-17H,2-8,13H2,1H3,(H2,30,39)(H,31,40)(H,34,35)(H,32,33,36)/t15?,16-,17?/m1/s1.

What are the key properties of (3R)-3-[[9-(4-carbamoylcyclohexyl)-8-(2,6-dichloro-4-cyanoanilino)purin-2-yl]amino]-N-methylpiperidine-1-carboxamide?

(3R)-3-[[9-(4-carbamoylcyclohexyl)-8-(2,6-dichloro-4-cyanoanilino)purin-2-yl]amino]-N-methylpiperidine-1-carboxamide has a molecular weight of 585.50 g/mol, XLogP of 4.18, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[9-(4-carbamoylcyclohexyl)-8-(2,6-dichloro-4-cyanoanilino)purin-2-yl]amino]-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 121253469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).