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

C29H30FN9O — CID 164850549

IUPAC9-[[5-[(3S)-3-amino-3-(pyridin-2-ylmethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-amine
SMILESCOc1ccc(-c2cc(Cn3cnc4c(N)ncnc43)c(N3CCC[C@](N)(Cc4ccccn4)C3)cn2)cc1F
InChIInChI=1S/C29H30FN9O/c1-40-25-7-6-19(11-22(25)30)23-12-20(15-39-18-37-26-27(31)35-17-36-28(26)39)24(14-34-23)38-10-4-8-29(32,16-38)13-21-5-2-3-9-33-21/h2-3,5-7,9,11-12,14,17-18H,4,8,10,13,15-16,32H2,1H3,(H2,31,35,36)/t29-/m0/s1
InChIKeyFQVCXMNTGQQLSP-LJAQVGFWSA-N
MW539.62 g/mol
LogP3.60
Rot. Bonds7

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

9-[[5-[(3S)-3-amino-3-(pyridin-2-ylmethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-amine (PubChem CID 164850549) has the molecular formula C29H30FN9O and a molecular weight of 539.62 g/mol. Its IUPAC name is 9-[[5-[(3S)-3-amino-3-(pyridin-2-ylmethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-amine.

Molecular Properties

Compound Name9-[[5-[(3S)-3-amino-3-(pyridin-2-ylmethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-amine
PubChem CID164850549
Molecular FormulaC29H30FN9O
Molecular Weight539.62 g/mol
Exact Mass539.26
IUPAC Name9-[[5-[(3S)-3-amino-3-(pyridin-2-ylmethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-amine
SMILESCOc1ccc(-c2cc(Cn3cnc4c(N)ncnc43)c(N3CCC[C@](N)(Cc4ccccn4)C3)cn2)cc1F
InChIInChI=1S/C29H30FN9O/c1-40-25-7-6-19(11-22(25)30)23-12-20(15-39-18-37-26-27(31)35-17-36-28(26)39)24(14-34-23)38-10-4-8-29(32,16-38)13-21-5-2-3-9-33-21/h2-3,5-7,9,11-12,14,17-18H,4,8,10,13,15-16,32H2,1H3,(H2,31,35,36)/t29-/m0/s1
InChIKeyFQVCXMNTGQQLSP-LJAQVGFWSA-N
XLogP3.60
TPSA133.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.62
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 9-[[5-[(3S)-3-amino-3-(pyridin-2-ylmethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-amine?
The IUPAC name of 9-[[5-[(3S)-3-amino-3-(pyridin-2-ylmethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-amine (CID 164850549) is 9-[[5-[(3S)-3-amino-3-(pyridin-2-ylmethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-amine.
What is the SMILES notation for 9-[[5-[(3S)-3-amino-3-(pyridin-2-ylmethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-amine?
The canonical SMILES for 9-[[5-[(3S)-3-amino-3-(pyridin-2-ylmethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-amine is COc1ccc(-c2cc(Cn3cnc4c(N)ncnc43)c(N3CCC[C@](N)(Cc4ccccn4)C3)cn2)cc1F.
What is the InChIKey of 9-[[5-[(3S)-3-amino-3-(pyridin-2-ylmethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-amine?
The InChIKey is FQVCXMNTGQQLSP-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H30FN9O/c1-40-25-7-6-19(11-22(25)30)23-12-20(15-39-18-37-26-27(31)35-17-36-28(26)39)24(14-34-23)38-10-4-8-29(32,16-38)13-21-5-2-3-9-33-21/h2-3,5-7,9,11-12,14,17-18H,4,8,10,13,15-16,32H2,1H3,(H2,31,35,36)/t29-/m0/s1.
What are the key properties of 9-[[5-[(3S)-3-amino-3-(pyridin-2-ylmethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-amine?
9-[[5-[(3S)-3-amino-3-(pyridin-2-ylmethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-amine has a molecular weight of 539.62 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[5-[(3S)-3-amino-3-(pyridin-2-ylmethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-amine is sourced from PubChem (CID 164850549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).