5-fluoro-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-[(3R)-piperidin-3-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-amine

C28H33FN8O — CID 118140517

IUPAC5-fluoro-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-[(3R)-piperidin-3-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-amine
SMILESCOc1ccc(CN2CCN(c3nc(-c4cnn5ccccc45)nc(N[C@@H]4CCCNC4)c3F)CC2)cc1
InChIInChI=1S/C28H33FN8O/c1-38-22-9-7-20(8-10-22)19-35-13-15-36(16-14-35)28-25(29)27(32-21-5-4-11-30-17-21)33-26(34-28)23-18-31-37-12-3-2-6-24(23)37/h2-3,6-10,12,18,21,30H,4-5,11,13-17,19H2,1H3,(H,32,33,34)/t21-/m1/s1
InChIKeyWDQVHXQJXCSFLV-OAQYLSRUSA-N
MW516.63 g/mol
LogP3.43
Rot. Bonds7

About 5-fluoro-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-[(3R)-piperidin-3-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-amine

5-fluoro-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-[(3R)-piperidin-3-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-amine (PubChem CID 118140517) has the molecular formula C28H33FN8O and a molecular weight of 516.63 g/mol. Its IUPAC name is 5-fluoro-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-[(3R)-piperidin-3-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-amine.

Molecular Properties

Compound Name5-fluoro-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-[(3R)-piperidin-3-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-amine
PubChem CID118140517
Molecular FormulaC28H33FN8O
Molecular Weight516.63 g/mol
Exact Mass516.28
IUPAC Name5-fluoro-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-[(3R)-piperidin-3-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-amine
SMILESCOc1ccc(CN2CCN(c3nc(-c4cnn5ccccc45)nc(N[C@@H]4CCCNC4)c3F)CC2)cc1
InChIInChI=1S/C28H33FN8O/c1-38-22-9-7-20(8-10-22)19-35-13-15-36(16-14-35)28-25(29)27(32-21-5-4-11-30-17-21)33-26(34-28)23-18-31-37-12-3-2-6-24(23)37/h2-3,6-10,12,18,21,30H,4-5,11,13-17,19H2,1H3,(H,32,33,34)/t21-/m1/s1
InChIKeyWDQVHXQJXCSFLV-OAQYLSRUSA-N
XLogP3.43
TPSA82.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.63
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-fluoro-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-[(3R)-piperidin-3-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-[(3R)-piperidin-3-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-amine?
The IUPAC name of 5-fluoro-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-[(3R)-piperidin-3-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-amine (CID 118140517) is 5-fluoro-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-[(3R)-piperidin-3-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-amine.
What is the SMILES notation for 5-fluoro-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-[(3R)-piperidin-3-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-amine?
The canonical SMILES for 5-fluoro-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-[(3R)-piperidin-3-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-amine is COc1ccc(CN2CCN(c3nc(-c4cnn5ccccc45)nc(N[C@@H]4CCCNC4)c3F)CC2)cc1.
What is the InChIKey of 5-fluoro-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-[(3R)-piperidin-3-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-amine?
The InChIKey is WDQVHXQJXCSFLV-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H33FN8O/c1-38-22-9-7-20(8-10-22)19-35-13-15-36(16-14-35)28-25(29)27(32-21-5-4-11-30-17-21)33-26(34-28)23-18-31-37-12-3-2-6-24(23)37/h2-3,6-10,12,18,21,30H,4-5,11,13-17,19H2,1H3,(H,32,33,34)/t21-/m1/s1.
What are the key properties of 5-fluoro-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-[(3R)-piperidin-3-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-amine?
5-fluoro-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-[(3R)-piperidin-3-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-amine has a molecular weight of 516.63 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-[(3R)-piperidin-3-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-amine is sourced from PubChem (CID 118140517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).