4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(2S,4S)-2-methyloxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide

C24H28ClF2N7O2 — CID 140709308

About 4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(2S,4S)-2-methyloxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide

4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(2S,4S)-2-methyloxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide (PubChem CID 140709308) has the molecular formula C24H28ClF2N7O2 and a molecular weight of 519.98 g/mol. Its IUPAC name is 4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(2S,4S)-2-methyloxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(2S,4S)-2-methyloxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide
• PubChem CID: 140709308
• Molecular Formula: C24H28ClF2N7O2
• Molecular Weight: 519.98 g/mol
• Exact Mass: 519.20
• IUPAC Name: 4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(2S,4S)-2-methyloxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide
• SMILES: C[C@H]1C[C@@H](Nc2ncc3nc(Nc4c(F)cc(Cl)cc4F)n(C4CCC(C(N)=O)CC4)c3n2)CCO1
• InChI: InChI=1S/C24H28ClF2N7O2/c1-12-8-15(6-7-36-12)30-23-29-11-19-22(33-23)34(16-4-2-13(3-5-16)21(28)35)24(31-19)32-20-17(26)9-14(25)10-18(20)27/h9-13,15-16H,2-8H2,1H3,(H2,28,35)(H,31,32)(H,29,30,33)/t12-,13?,15-,16?/m0/s1
• InChIKey: SKZDJCWTCIREHK-JMVNKWJPSA-N
• XLogP: 4.70
• TPSA: 119.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.98
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(2S,4S)-2-methyloxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide (CID 140709308) is 4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(2S,4S)-2-methyloxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide.

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

The canonical SMILES for 4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(2S,4S)-2-methyloxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide is C[C@H]1C[C@@H](Nc2ncc3nc(Nc4c(F)cc(Cl)cc4F)n(C4CCC(C(N)=O)CC4)c3n2)CCO1.

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

The InChIKey is SKZDJCWTCIREHK-JMVNKWJPSA-N. The full InChI is InChI=1S/C24H28ClF2N7O2/c1-12-8-15(6-7-36-12)30-23-29-11-19-22(33-23)34(16-4-2-13(3-5-16)21(28)35)24(31-19)32-20-17(26)9-14(25)10-18(20)27/h9-13,15-16H,2-8H2,1H3,(H2,28,35)(H,31,32)(H,29,30,33)/t12-,13?,15-,16?/m0/s1.

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

4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(2S,4S)-2-methyloxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide has a molecular weight of 519.98 g/mol, XLogP of 4.70, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(2S,4S)-2-methyloxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 140709308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).