9-[[5-[3-amino-3-(1-fluoroethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-1,2-dihydropyridin-4-yl]methyl]purin-6-amine

C25H30F2N8O — CID 164850522

About 9-[[5-[3-amino-3-(1-fluoroethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-1,2-dihydropyridin-4-yl]methyl]purin-6-amine

9-[[5-[3-amino-3-(1-fluoroethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-1,2-dihydropyridin-4-yl]methyl]purin-6-amine (PubChem CID 164850522) has the molecular formula C25H30F2N8O and a molecular weight of 496.57 g/mol. Its IUPAC name is 9-[[5-[3-amino-3-(1-fluoroethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-1,2-dihydropyridin-4-yl]methyl]purin-6-amine.

Molecular Properties

• Compound Name: 9-[[5-[3-amino-3-(1-fluoroethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-1,2-dihydropyridin-4-yl]methyl]purin-6-amine
• PubChem CID: 164850522
• Molecular Formula: C25H30F2N8O
• Molecular Weight: 496.57 g/mol
• Exact Mass: 496.25
• IUPAC Name: 9-[[5-[3-amino-3-(1-fluoroethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-1,2-dihydropyridin-4-yl]methyl]purin-6-amine
• SMILES: COc1ccc(C2C=C(Cn3cnc4c(N)ncnc43)C(N3CCCC(N)(C(C)F)C3)=CN2)cc1F
• InChI: InChI=1S/C25H30F2N8O/c1-15(26)25(29)6-3-7-34(12-25)20-10-30-19(16-4-5-21(36-2)18(27)8-16)9-17(20)11-35-14-33-22-23(28)31-13-32-24(22)35/h4-5,8-10,13-15,19,30H,3,6-7,11-12,29H2,1-2H3,(H2,28,31,32)
• InChIKey: QYFYWHODLJRKKW-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 120.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.57
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 9-[[5-[3-amino-3-(1-fluoroethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-1,2-dihydropyridin-4-yl]methyl]purin-6-amine?

The IUPAC name of 9-[[5-[3-amino-3-(1-fluoroethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-1,2-dihydropyridin-4-yl]methyl]purin-6-amine (CID 164850522) is 9-[[5-[3-amino-3-(1-fluoroethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-1,2-dihydropyridin-4-yl]methyl]purin-6-amine.

What is the SMILES notation for 9-[[5-[3-amino-3-(1-fluoroethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-1,2-dihydropyridin-4-yl]methyl]purin-6-amine?

The canonical SMILES for 9-[[5-[3-amino-3-(1-fluoroethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-1,2-dihydropyridin-4-yl]methyl]purin-6-amine is COc1ccc(C2C=C(Cn3cnc4c(N)ncnc43)C(N3CCCC(N)(C(C)F)C3)=CN2)cc1F.

What is the InChIKey of 9-[[5-[3-amino-3-(1-fluoroethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-1,2-dihydropyridin-4-yl]methyl]purin-6-amine?

The InChIKey is QYFYWHODLJRKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N8O/c1-15(26)25(29)6-3-7-34(12-25)20-10-30-19(16-4-5-21(36-2)18(27)8-16)9-17(20)11-35-14-33-22-23(28)31-13-32-24(22)35/h4-5,8-10,13-15,19,30H,3,6-7,11-12,29H2,1-2H3,(H2,28,31,32).

What are the key properties of 9-[[5-[3-amino-3-(1-fluoroethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-1,2-dihydropyridin-4-yl]methyl]purin-6-amine?

9-[[5-[3-amino-3-(1-fluoroethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-1,2-dihydropyridin-4-yl]methyl]purin-6-amine has a molecular weight of 496.57 g/mol, XLogP of 2.82, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[[5-[3-amino-3-(1-fluoroethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-1,2-dihydropyridin-4-yl]methyl]purin-6-amine is sourced from PubChem (CID 164850522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).