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

C24H25ClF2N8O2 — CID 140709307

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

4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(2S,4S)-2-fluorooxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide (PubChem CID 140709307) has the molecular formula C24H25ClF2N8O2 and a molecular weight of 530.97 g/mol. Its IUPAC name is 4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(2S,4S)-2-fluorooxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(2S,4S)-2-fluorooxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide
• PubChem CID: 140709307
• Molecular Formula: C24H25ClF2N8O2
• Molecular Weight: 530.97 g/mol
• Exact Mass: 530.18
• IUPAC Name: 4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(2S,4S)-2-fluorooxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide
• SMILES: N#Cc1cc(F)c(Nc2nc3cnc(N[C@H]4CCO[C@@H](F)C4)nc3n2C2CCC(C(N)=O)CC2)c(Cl)c1
• InChI: InChI=1S/C24H25ClF2N8O2/c25-16-7-12(10-28)8-17(26)20(16)33-24-32-18-11-30-23(31-14-5-6-37-19(27)9-14)34-22(18)35(24)15-3-1-13(2-4-15)21(29)36/h7-8,11,13-15,19H,1-6,9H2,(H2,29,36)(H,32,33)(H,30,31,34)/t13?,14-,15?,19+/m0/s1
• InChIKey: LEEZZHBXRAIXMV-XPQSHANDSA-N
• XLogP: 4.34
• TPSA: 143.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.97
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(2S,4S)-2-fluorooxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide (CID 140709307) is 4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(2S,4S)-2-fluorooxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide.

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

The canonical SMILES for 4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(2S,4S)-2-fluorooxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide is N#Cc1cc(F)c(Nc2nc3cnc(N[C@H]4CCO[C@@H](F)C4)nc3n2C2CCC(C(N)=O)CC2)c(Cl)c1.

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

The InChIKey is LEEZZHBXRAIXMV-XPQSHANDSA-N. The full InChI is InChI=1S/C24H25ClF2N8O2/c25-16-7-12(10-28)8-17(26)20(16)33-24-32-18-11-30-23(31-14-5-6-37-19(27)9-14)34-22(18)35(24)15-3-1-13(2-4-15)21(29)36/h7-8,11,13-15,19H,1-6,9H2,(H2,29,36)(H,32,33)(H,30,31,34)/t13?,14-,15?,19+/m0/s1.

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

4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(2S,4S)-2-fluorooxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide has a molecular weight of 530.97 g/mol, XLogP of 4.34, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(2S,4S)-2-fluorooxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 140709307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).