4-[8-(4-chloro-2,3-difluoroanilino)-2-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]purin-9-yl]cyclohexane-1-carboxamide

C22H24ClF2N7O3 — CID 121253394

About 4-[8-(4-chloro-2,3-difluoroanilino)-2-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]purin-9-yl]cyclohexane-1-carboxamide

4-[8-(4-chloro-2,3-difluoroanilino)-2-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]purin-9-yl]cyclohexane-1-carboxamide (PubChem CID 121253394) has the molecular formula C22H24ClF2N7O3 and a molecular weight of 507.93 g/mol. Its IUPAC name is 4-[8-(4-chloro-2,3-difluoroanilino)-2-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]purin-9-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[8-(4-chloro-2,3-difluoroanilino)-2-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]purin-9-yl]cyclohexane-1-carboxamide
• PubChem CID: 121253394
• Molecular Formula: C22H24ClF2N7O3
• Molecular Weight: 507.93 g/mol
• Exact Mass: 507.16
• IUPAC Name: 4-[8-(4-chloro-2,3-difluoroanilino)-2-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]purin-9-yl]cyclohexane-1-carboxamide
• SMILES: NC(=O)C1CCC(n2c(Nc3ccc(Cl)c(F)c3F)nc3cnc(N[C@H]4COC[C@@H]4O)nc32)CC1
• InChI: InChI=1S/C22H24ClF2N7O3/c23-12-5-6-13(18(25)17(12)24)29-22-30-14-7-27-21(28-15-8-35-9-16(15)33)31-20(14)32(22)11-3-1-10(2-4-11)19(26)34/h5-7,10-11,15-16,33H,1-4,8-9H2,(H2,26,34)(H,29,30)(H,27,28,31)/t10?,11?,15-,16-/m0/s1
• InChIKey: VNARMMLCGKIBHA-VVUBSENTSA-N
• XLogP: 2.89
• TPSA: 140.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.93
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[8-(4-chloro-2,3-difluoroanilino)-2-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]purin-9-yl]cyclohexane-1-carboxamide?

The IUPAC name of 4-[8-(4-chloro-2,3-difluoroanilino)-2-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]purin-9-yl]cyclohexane-1-carboxamide (CID 121253394) is 4-[8-(4-chloro-2,3-difluoroanilino)-2-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]purin-9-yl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4-[8-(4-chloro-2,3-difluoroanilino)-2-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]purin-9-yl]cyclohexane-1-carboxamide?

The canonical SMILES for 4-[8-(4-chloro-2,3-difluoroanilino)-2-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]purin-9-yl]cyclohexane-1-carboxamide is NC(=O)C1CCC(n2c(Nc3ccc(Cl)c(F)c3F)nc3cnc(N[C@H]4COC[C@@H]4O)nc32)CC1.

What is the InChIKey of 4-[8-(4-chloro-2,3-difluoroanilino)-2-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]purin-9-yl]cyclohexane-1-carboxamide?

The InChIKey is VNARMMLCGKIBHA-VVUBSENTSA-N. The full InChI is InChI=1S/C22H24ClF2N7O3/c23-12-5-6-13(18(25)17(12)24)29-22-30-14-7-27-21(28-15-8-35-9-16(15)33)31-20(14)32(22)11-3-1-10(2-4-11)19(26)34/h5-7,10-11,15-16,33H,1-4,8-9H2,(H2,26,34)(H,29,30)(H,27,28,31)/t10?,11?,15-,16-/m0/s1.

What are the key properties of 4-[8-(4-chloro-2,3-difluoroanilino)-2-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]purin-9-yl]cyclohexane-1-carboxamide?

4-[8-(4-chloro-2,3-difluoroanilino)-2-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]purin-9-yl]cyclohexane-1-carboxamide has a molecular weight of 507.93 g/mol, XLogP of 2.89, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-(4-chloro-2,3-difluoroanilino)-2-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]purin-9-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 121253394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).