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

C22H27ClFN7O — CID 121261032

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

4-[2-[[(2S)-butan-2-yl]amino]-8-(2-chloro-6-fluoroanilino)purin-9-yl]cyclohexane-1-carboxamide (PubChem CID 121261032) has the molecular formula C22H27ClFN7O and a molecular weight of 459.96 g/mol. Its IUPAC name is 4-[2-[[(2S)-butan-2-yl]amino]-8-(2-chloro-6-fluoroanilino)purin-9-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[[(2S)-butan-2-yl]amino]-8-(2-chloro-6-fluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
• PubChem CID: 121261032
• Molecular Formula: C22H27ClFN7O
• Molecular Weight: 459.96 g/mol
• Exact Mass: 459.19
• IUPAC Name: 4-[2-[[(2S)-butan-2-yl]amino]-8-(2-chloro-6-fluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
• SMILES: CC[C@H](C)Nc1ncc2nc(Nc3c(F)cccc3Cl)n(C3CCC(C(N)=O)CC3)c2n1
• InChI: InChI=1S/C22H27ClFN7O/c1-3-12(2)27-21-26-11-17-20(30-21)31(14-9-7-13(8-10-14)19(25)32)22(28-17)29-18-15(23)5-4-6-16(18)24/h4-6,11-14H,3,7-10H2,1-2H3,(H2,25,32)(H,28,29)(H,26,27,30)/t12-,13?,14?/m0/s1
• InChIKey: YFINKUUWTAPGRU-HSBZDZAISA-N
• XLogP: 4.79
• TPSA: 110.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.96
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[2-[[(2S)-butan-2-yl]amino]-8-(2-chloro-6-fluoroanilino)purin-9-yl]cyclohexane-1-carboxamide (CID 121261032) is 4-[2-[[(2S)-butan-2-yl]amino]-8-(2-chloro-6-fluoroanilino)purin-9-yl]cyclohexane-1-carboxamide.

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

The canonical SMILES for 4-[2-[[(2S)-butan-2-yl]amino]-8-(2-chloro-6-fluoroanilino)purin-9-yl]cyclohexane-1-carboxamide is CC[C@H](C)Nc1ncc2nc(Nc3c(F)cccc3Cl)n(C3CCC(C(N)=O)CC3)c2n1.

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

The InChIKey is YFINKUUWTAPGRU-HSBZDZAISA-N. The full InChI is InChI=1S/C22H27ClFN7O/c1-3-12(2)27-21-26-11-17-20(30-21)31(14-9-7-13(8-10-14)19(25)32)22(28-17)29-18-15(23)5-4-6-16(18)24/h4-6,11-14H,3,7-10H2,1-2H3,(H2,25,32)(H,28,29)(H,26,27,30)/t12-,13?,14?/m0/s1.

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

4-[2-[[(2S)-butan-2-yl]amino]-8-(2-chloro-6-fluoroanilino)purin-9-yl]cyclohexane-1-carboxamide has a molecular weight of 459.96 g/mol, XLogP of 4.79, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(2S)-butan-2-yl]amino]-8-(2-chloro-6-fluoroanilino)purin-9-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 121261032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).