4-[2-[[(2S,4S)-2-fluorooxan-4-yl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide

C23H25F4N7O2 — CID 140709283

About 4-[2-[[(2S,4S)-2-fluorooxan-4-yl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide

4-[2-[[(2S,4S)-2-fluorooxan-4-yl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide (PubChem CID 140709283) has the molecular formula C23H25F4N7O2 and a molecular weight of 507.49 g/mol. Its IUPAC name is 4-[2-[[(2S,4S)-2-fluorooxan-4-yl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[[(2S,4S)-2-fluorooxan-4-yl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
• PubChem CID: 140709283
• Molecular Formula: C23H25F4N7O2
• Molecular Weight: 507.49 g/mol
• Exact Mass: 507.20
• IUPAC Name: 4-[2-[[(2S,4S)-2-fluorooxan-4-yl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
• SMILES: NC(=O)C1CCC(n2c(Nc3c(F)cc(F)cc3F)nc3cnc(N[C@H]4CCO[C@@H](F)C4)nc32)CC1
• InChI: InChI=1S/C23H25F4N7O2/c24-12-7-15(25)19(16(26)8-12)32-23-31-17-10-29-22(30-13-5-6-36-18(27)9-13)33-21(17)34(23)14-3-1-11(2-4-14)20(28)35/h7-8,10-11,13-14,18H,1-6,9H2,(H2,28,35)(H,31,32)(H,29,30,33)/t11?,13-,14?,18+/m0/s1
• InChIKey: JKBXLGRWTJSREB-KZRZHRSHSA-N
• XLogP: 4.09
• 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	507.49
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[2-[[(2S,4S)-2-fluorooxan-4-yl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide (CID 140709283) is 4-[2-[[(2S,4S)-2-fluorooxan-4-yl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide.

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

The canonical SMILES for 4-[2-[[(2S,4S)-2-fluorooxan-4-yl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide is NC(=O)C1CCC(n2c(Nc3c(F)cc(F)cc3F)nc3cnc(N[C@H]4CCO[C@@H](F)C4)nc32)CC1.

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

The InChIKey is JKBXLGRWTJSREB-KZRZHRSHSA-N. The full InChI is InChI=1S/C23H25F4N7O2/c24-12-7-15(25)19(16(26)8-12)32-23-31-17-10-29-22(30-13-5-6-36-18(27)9-13)33-21(17)34(23)14-3-1-11(2-4-14)20(28)35/h7-8,10-11,13-14,18H,1-6,9H2,(H2,28,35)(H,31,32)(H,29,30,33)/t11?,13-,14?,18+/m0/s1.

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

4-[2-[[(2S,4S)-2-fluorooxan-4-yl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide has a molecular weight of 507.49 g/mol, XLogP of 4.09, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(2S,4S)-2-fluorooxan-4-yl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 140709283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).