9-[[5-[(3R)-3-amino-3-(difluoromethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-amine

C24H25F3N8O — CID 164850505

IUPAC9-[[5-[(3R)-3-amino-3-(difluoromethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-amine
SMILESCOc1ccc(-c2cc(Cn3cnc4c(N)ncnc43)c(N3CCC[C@](N)(C(F)F)C3)cn2)cc1F
InChIInChI=1S/C24H25F3N8O/c1-36-19-4-3-14(7-16(19)25)17-8-15(10-35-13-33-20-21(28)31-12-32-22(20)35)18(9-30-17)34-6-2-5-24(29,11-34)23(26)27/h3-4,7-9,12-13,23H,2,5-6,10-11,29H2,1H3,(H2,28,31,32)/t24-/m1/s1
InChIKeyFNVOPHQMLFXCMY-XMMPIXPASA-N
MW498.51 g/mol
LogP3.23
Rot. Bonds6

About 9-[[5-[(3R)-3-amino-3-(difluoromethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-amine

9-[[5-[(3R)-3-amino-3-(difluoromethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-amine (PubChem CID 164850505) has the molecular formula C24H25F3N8O and a molecular weight of 498.51 g/mol. Its IUPAC name is 9-[[5-[(3R)-3-amino-3-(difluoromethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-amine.

Molecular Properties

Compound Name9-[[5-[(3R)-3-amino-3-(difluoromethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-amine
PubChem CID164850505
Molecular FormulaC24H25F3N8O
Molecular Weight498.51 g/mol
Exact Mass498.21
IUPAC Name9-[[5-[(3R)-3-amino-3-(difluoromethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-amine
SMILESCOc1ccc(-c2cc(Cn3cnc4c(N)ncnc43)c(N3CCC[C@](N)(C(F)F)C3)cn2)cc1F
InChIInChI=1S/C24H25F3N8O/c1-36-19-4-3-14(7-16(19)25)17-8-15(10-35-13-33-20-21(28)31-12-32-22(20)35)18(9-30-17)34-6-2-5-24(29,11-34)23(26)27/h3-4,7-9,12-13,23H,2,5-6,10-11,29H2,1H3,(H2,28,31,32)/t24-/m1/s1
InChIKeyFNVOPHQMLFXCMY-XMMPIXPASA-N
XLogP3.23
TPSA121.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 9-[[5-[(3R)-3-amino-3-(difluoromethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-amine?
The IUPAC name of 9-[[5-[(3R)-3-amino-3-(difluoromethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-amine (CID 164850505) is 9-[[5-[(3R)-3-amino-3-(difluoromethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-amine.
What is the SMILES notation for 9-[[5-[(3R)-3-amino-3-(difluoromethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-amine?
The canonical SMILES for 9-[[5-[(3R)-3-amino-3-(difluoromethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-amine is COc1ccc(-c2cc(Cn3cnc4c(N)ncnc43)c(N3CCC[C@](N)(C(F)F)C3)cn2)cc1F.
What is the InChIKey of 9-[[5-[(3R)-3-amino-3-(difluoromethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-amine?
The InChIKey is FNVOPHQMLFXCMY-XMMPIXPASA-N. The full InChI is InChI=1S/C24H25F3N8O/c1-36-19-4-3-14(7-16(19)25)17-8-15(10-35-13-33-20-21(28)31-12-32-22(20)35)18(9-30-17)34-6-2-5-24(29,11-34)23(26)27/h3-4,7-9,12-13,23H,2,5-6,10-11,29H2,1H3,(H2,28,31,32)/t24-/m1/s1.
What are the key properties of 9-[[5-[(3R)-3-amino-3-(difluoromethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-amine?
9-[[5-[(3R)-3-amino-3-(difluoromethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-amine has a molecular weight of 498.51 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[5-[(3R)-3-amino-3-(difluoromethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-amine is sourced from PubChem (CID 164850505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).