4-[2-[[(1S,3S)-3-hydroxycyclopentyl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide

C23H26Cl3N7O2 — CID 121254495

About 4-[2-[[(1S,3S)-3-hydroxycyclopentyl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide

4-[2-[[(1S,3S)-3-hydroxycyclopentyl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide (PubChem CID 121254495) has the molecular formula C23H26Cl3N7O2 and a molecular weight of 538.87 g/mol. Its IUPAC name is 4-[2-[[(1S,3S)-3-hydroxycyclopentyl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[[(1S,3S)-3-hydroxycyclopentyl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide
• PubChem CID: 121254495
• Molecular Formula: C23H26Cl3N7O2
• Molecular Weight: 538.87 g/mol
• Exact Mass: 537.12
• IUPAC Name: 4-[2-[[(1S,3S)-3-hydroxycyclopentyl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide
• SMILES: NC(=O)C1CCC(n2c(Nc3c(Cl)cc(Cl)cc3Cl)nc3cnc(N[C@H]4CC[C@H](O)C4)nc32)CC1
• InChI: InChI=1S/C23H26Cl3N7O2/c24-12-7-16(25)19(17(26)8-12)31-23-30-18-10-28-22(29-13-3-6-15(34)9-13)32-21(18)33(23)14-4-1-11(2-5-14)20(27)35/h7-8,10-11,13-15,34H,1-6,9H2,(H2,27,35)(H,30,31)(H,28,29,32)/t11?,13-,14?,15-/m0/s1
• InChIKey: NUFDNINKGATEBS-CDFKWJNJSA-N
• XLogP: 5.07
• TPSA: 130.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.87
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(1S,3S)-3-hydroxycyclopentyl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide?

The IUPAC name of 4-[2-[[(1S,3S)-3-hydroxycyclopentyl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide (CID 121254495) is 4-[2-[[(1S,3S)-3-hydroxycyclopentyl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4-[2-[[(1S,3S)-3-hydroxycyclopentyl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide?

The canonical SMILES for 4-[2-[[(1S,3S)-3-hydroxycyclopentyl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide is NC(=O)C1CCC(n2c(Nc3c(Cl)cc(Cl)cc3Cl)nc3cnc(N[C@H]4CC[C@H](O)C4)nc32)CC1.

What is the InChIKey of 4-[2-[[(1S,3S)-3-hydroxycyclopentyl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide?

The InChIKey is NUFDNINKGATEBS-CDFKWJNJSA-N. The full InChI is InChI=1S/C23H26Cl3N7O2/c24-12-7-16(25)19(17(26)8-12)31-23-30-18-10-28-22(29-13-3-6-15(34)9-13)32-21(18)33(23)14-4-1-11(2-5-14)20(27)35/h7-8,10-11,13-15,34H,1-6,9H2,(H2,27,35)(H,30,31)(H,28,29,32)/t11?,13-,14?,15-/m0/s1.

What are the key properties of 4-[2-[[(1S,3S)-3-hydroxycyclopentyl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide?

4-[2-[[(1S,3S)-3-hydroxycyclopentyl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide has a molecular weight of 538.87 g/mol, XLogP of 5.07, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(1S,3S)-3-hydroxycyclopentyl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 121254495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).