4-[8-(3-chloro-2-fluoroanilino)-2-(1-hydroxypropan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide

C21H25ClFN7O2 — CID 121254293

About 4-[8-(3-chloro-2-fluoroanilino)-2-(1-hydroxypropan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide

4-[8-(3-chloro-2-fluoroanilino)-2-(1-hydroxypropan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide (PubChem CID 121254293) has the molecular formula C21H25ClFN7O2 and a molecular weight of 461.93 g/mol. Its IUPAC name is 4-[8-(3-chloro-2-fluoroanilino)-2-(1-hydroxypropan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[8-(3-chloro-2-fluoroanilino)-2-(1-hydroxypropan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide
• PubChem CID: 121254293
• Molecular Formula: C21H25ClFN7O2
• Molecular Weight: 461.93 g/mol
• Exact Mass: 461.17
• IUPAC Name: 4-[8-(3-chloro-2-fluoroanilino)-2-(1-hydroxypropan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide
• SMILES: CC(CO)Nc1ncc2nc(Nc3cccc(Cl)c3F)n(C3CCC(C(N)=O)CC3)c2n1
• InChI: InChI=1S/C21H25ClFN7O2/c1-11(10-31)26-20-25-9-16-19(29-20)30(13-7-5-12(6-8-13)18(24)32)21(28-16)27-15-4-2-3-14(22)17(15)23/h2-4,9,11-13,31H,5-8,10H2,1H3,(H2,24,32)(H,27,28)(H,25,26,29)
• InChIKey: VVHSHLPUSQRUOX-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 130.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.93
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[8-(3-chloro-2-fluoroanilino)-2-(1-hydroxypropan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide?

The IUPAC name of 4-[8-(3-chloro-2-fluoroanilino)-2-(1-hydroxypropan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide (CID 121254293) is 4-[8-(3-chloro-2-fluoroanilino)-2-(1-hydroxypropan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4-[8-(3-chloro-2-fluoroanilino)-2-(1-hydroxypropan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide?

The canonical SMILES for 4-[8-(3-chloro-2-fluoroanilino)-2-(1-hydroxypropan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide is CC(CO)Nc1ncc2nc(Nc3cccc(Cl)c3F)n(C3CCC(C(N)=O)CC3)c2n1.

What is the InChIKey of 4-[8-(3-chloro-2-fluoroanilino)-2-(1-hydroxypropan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide?

The InChIKey is VVHSHLPUSQRUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN7O2/c1-11(10-31)26-20-25-9-16-19(29-20)30(13-7-5-12(6-8-13)18(24)32)21(28-16)27-15-4-2-3-14(22)17(15)23/h2-4,9,11-13,31H,5-8,10H2,1H3,(H2,24,32)(H,27,28)(H,25,26,29).

What are the key properties of 4-[8-(3-chloro-2-fluoroanilino)-2-(1-hydroxypropan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide?

4-[8-(3-chloro-2-fluoroanilino)-2-(1-hydroxypropan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide has a molecular weight of 461.93 g/mol, XLogP of 3.37, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-(3-chloro-2-fluoroanilino)-2-(1-hydroxypropan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 121254293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).