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

C27H28FN9OS — CID 164850555

IUPAC9-[[5-[(3S)-3-amino-3-(1,3-thiazol-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)(Cc4nccs4)C3)cn2)cc1F
InChIInChI=1S/C27H28FN9OS/c1-38-22-4-3-17(9-19(22)28)20-10-18(13-37-16-35-24-25(29)33-15-34-26(24)37)21(12-32-20)36-7-2-5-27(30,14-36)11-23-31-6-8-39-23/h3-4,6,8-10,12,15-16H,2,5,7,11,13-14,30H2,1H3,(H2,29,33,34)/t27-/m0/s1
InChIKeyUDPCSTXMWNKTFW-MHZLTWQESA-N
MW545.65 g/mol
LogP3.66
Rot. Bonds7

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

9-[[5-[(3S)-3-amino-3-(1,3-thiazol-2-ylmethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-amine (PubChem CID 164850555) has the molecular formula C27H28FN9OS and a molecular weight of 545.65 g/mol. Its IUPAC name is 9-[[5-[(3S)-3-amino-3-(1,3-thiazol-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-(1,3-thiazol-2-ylmethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-amine
PubChem CID164850555
Molecular FormulaC27H28FN9OS
Molecular Weight545.65 g/mol
Exact Mass545.21
IUPAC Name9-[[5-[(3S)-3-amino-3-(1,3-thiazol-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)(Cc4nccs4)C3)cn2)cc1F
InChIInChI=1S/C27H28FN9OS/c1-38-22-4-3-17(9-19(22)28)20-10-18(13-37-16-35-24-25(29)33-15-34-26(24)37)21(12-32-20)36-7-2-5-27(30,14-36)11-23-31-6-8-39-23/h3-4,6,8-10,12,15-16H,2,5,7,11,13-14,30H2,1H3,(H2,29,33,34)/t27-/m0/s1
InChIKeyUDPCSTXMWNKTFW-MHZLTWQESA-N
XLogP3.66
TPSA133.89 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.65
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 9-[[5-[(3S)-3-amino-3-(1,3-thiazol-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-(1,3-thiazol-2-ylmethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-amine (CID 164850555) is 9-[[5-[(3S)-3-amino-3-(1,3-thiazol-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-(1,3-thiazol-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-(1,3-thiazol-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)(Cc4nccs4)C3)cn2)cc1F.
What is the InChIKey of 9-[[5-[(3S)-3-amino-3-(1,3-thiazol-2-ylmethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-amine?
The InChIKey is UDPCSTXMWNKTFW-MHZLTWQESA-N. The full InChI is InChI=1S/C27H28FN9OS/c1-38-22-4-3-17(9-19(22)28)20-10-18(13-37-16-35-24-25(29)33-15-34-26(24)37)21(12-32-20)36-7-2-5-27(30,14-36)11-23-31-6-8-39-23/h3-4,6,8-10,12,15-16H,2,5,7,11,13-14,30H2,1H3,(H2,29,33,34)/t27-/m0/s1.
What are the key properties of 9-[[5-[(3S)-3-amino-3-(1,3-thiazol-2-ylmethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-amine?
9-[[5-[(3S)-3-amino-3-(1,3-thiazol-2-ylmethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-amine has a molecular weight of 545.65 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[5-[(3S)-3-amino-3-(1,3-thiazol-2-ylmethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-amine is sourced from PubChem (CID 164850555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).