9-[[5-[3-amino-5-(methoxymethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine

C24H26F2N8O — CID 164850552

IUPAC9-[[5-[3-amino-5-(methoxymethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine
SMILESCOCC1CC(N)CN(c2cnc(-c3ccc(F)c(F)c3)cc2Cn2cnc3c(N)ncnc32)C1
InChIInChI=1S/C24H26F2N8O/c1-35-11-14-4-17(27)10-33(8-14)21-7-29-20(15-2-3-18(25)19(26)5-15)6-16(21)9-34-13-32-22-23(28)30-12-31-24(22)34/h2-3,5-7,12-14,17H,4,8-11,27H2,1H3,(H2,28,30,31)
InChIKeyGRRNWTVHLNOABN-UHFFFAOYSA-N
MW480.52 g/mol
LogP2.60
Rot. Bonds6

About 9-[[5-[3-amino-5-(methoxymethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine

9-[[5-[3-amino-5-(methoxymethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine (PubChem CID 164850552) has the molecular formula C24H26F2N8O and a molecular weight of 480.52 g/mol. Its IUPAC name is 9-[[5-[3-amino-5-(methoxymethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine.

Molecular Properties

Compound Name9-[[5-[3-amino-5-(methoxymethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine
PubChem CID164850552
Molecular FormulaC24H26F2N8O
Molecular Weight480.52 g/mol
Exact Mass480.22
IUPAC Name9-[[5-[3-amino-5-(methoxymethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine
SMILESCOCC1CC(N)CN(c2cnc(-c3ccc(F)c(F)c3)cc2Cn2cnc3c(N)ncnc32)C1
InChIInChI=1S/C24H26F2N8O/c1-35-11-14-4-17(27)10-33(8-14)21-7-29-20(15-2-3-18(25)19(26)5-15)6-16(21)9-34-13-32-22-23(28)30-12-31-24(22)34/h2-3,5-7,12-14,17H,4,8-11,27H2,1H3,(H2,28,30,31)
InChIKeyGRRNWTVHLNOABN-UHFFFAOYSA-N
XLogP2.60
TPSA121.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 9-[[5-[3-amino-5-(methoxymethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-[[5-[3-amino-5-(methoxymethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine?
The IUPAC name of 9-[[5-[3-amino-5-(methoxymethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine (CID 164850552) is 9-[[5-[3-amino-5-(methoxymethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine.
What is the SMILES notation for 9-[[5-[3-amino-5-(methoxymethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine?
The canonical SMILES for 9-[[5-[3-amino-5-(methoxymethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine is COCC1CC(N)CN(c2cnc(-c3ccc(F)c(F)c3)cc2Cn2cnc3c(N)ncnc32)C1.
What is the InChIKey of 9-[[5-[3-amino-5-(methoxymethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine?
The InChIKey is GRRNWTVHLNOABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N8O/c1-35-11-14-4-17(27)10-33(8-14)21-7-29-20(15-2-3-18(25)19(26)5-15)6-16(21)9-34-13-32-22-23(28)30-12-31-24(22)34/h2-3,5-7,12-14,17H,4,8-11,27H2,1H3,(H2,28,30,31).
What are the key properties of 9-[[5-[3-amino-5-(methoxymethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine?
9-[[5-[3-amino-5-(methoxymethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine has a molecular weight of 480.52 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[5-[3-amino-5-(methoxymethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine is sourced from PubChem (CID 164850552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).