4-[2-[[(3R)-3-methyloxan-4-yl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide

C₂₄H₂₈F₃N₇O₂ — CID 121261120

About 4-[2-[[(3R)-3-methyloxan-4-yl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide

4-[2-[[(3R)-3-methyloxan-4-yl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide (PubChem CID 121261120) has the molecular formula C₂₄H₂₈F₃N₇O₂ and a molecular weight of 503.53 g/mol. Its IUPAC name is 4-[2-[[(3R)-3-methyloxan-4-yl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[[(3R)-3-methyloxan-4-yl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
• PubChem CID: 121261120
• Molecular Formula: C₂₄H₂₈F₃N₇O₂
• Molecular Weight: 503.53 g/mol
• Exact Mass: 503.23
• IUPAC Name: 4-[2-[[(3R)-3-methyloxan-4-yl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
• SMILES: C[C@H]1COCCC1Nc1ncc2nc(Nc3c(F)cc(F)cc3F)n(C3CCC(C(N)=O)CC3)c2n1
• InChI: InChI=1S/C24H28F3N7O2/c1-12-11-36-7-6-18(12)30-23-29-10-19-22(33-23)34(15-4-2-13(3-5-15)21(28)35)24(31-19)32-20-16(26)8-14(25)9-17(20)27/h8-10,12-13,15,18H,2-7,11H2,1H3,(H2,28,35)(H,31,32)(H,29,30,33)/t12-,13?,15?,18?/m0/s1
• InChIKey: NDPODROBLUKIJW-DFRYQQFLSA-N
• XLogP: 4.04
• 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	503.53
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[2-[[(3R)-3-methyloxan-4-yl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide (CID 121261120) is 4-[2-[[(3R)-3-methyloxan-4-yl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide.

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

The canonical SMILES for 4-[2-[[(3R)-3-methyloxan-4-yl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide is C[C@H]1COCCC1Nc1ncc2nc(Nc3c(F)cc(F)cc3F)n(C3CCC(C(N)=O)CC3)c2n1.

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

The InChIKey is NDPODROBLUKIJW-DFRYQQFLSA-N. The full InChI is InChI=1S/C24H28F3N7O2/c1-12-11-36-7-6-18(12)30-23-29-10-19-22(33-23)34(15-4-2-13(3-5-15)21(28)35)24(31-19)32-20-16(26)8-14(25)9-17(20)27/h8-10,12-13,15,18H,2-7,11H2,1H3,(H2,28,35)(H,31,32)(H,29,30,33)/t12-,13?,15?,18?/m0/s1.

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

4-[2-[[(3R)-3-methyloxan-4-yl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide has a molecular weight of 503.53 g/mol, XLogP of 4.04, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(3R)-3-methyloxan-4-yl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 121261120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121261120 — identifiers, structure, computed properties (public domain)

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