[4-fluoro-1-[6-[3-(1-methylpyrazol-4-yl)benzenecarboximidoyl]pyrimidin-4-yl]piperidin-4-yl]methanol

C21H23FN6O — CID 123236169

IUPAC[4-fluoro-1-[6-[3-(1-methylpyrazol-4-yl)benzenecarboximidoyl]pyrimidin-4-yl]piperidin-4-yl]methanol
SMILES[H]/N=C(\c1cccc(-c2cnn(C)c2)c1)c1cc(N2CCC(F)(CO)CC2)ncn1
InChIInChI=1S/C21H23FN6O/c1-27-12-17(11-26-27)15-3-2-4-16(9-15)20(23)18-10-19(25-14-24-18)28-7-5-21(22,13-29)6-8-28/h2-4,9-12,14,23,29H,5-8,13H2,1H3/b23-20+
InChIKeyORXJGPLOTJMWQF-BSYVCWPDSA-N
MW394.45 g/mol
LogP2.59
Rot. Bonds5

About [4-fluoro-1-[6-[3-(1-methylpyrazol-4-yl)benzenecarboximidoyl]pyrimidin-4-yl]piperidin-4-yl]methanol

[4-fluoro-1-[6-[3-(1-methylpyrazol-4-yl)benzenecarboximidoyl]pyrimidin-4-yl]piperidin-4-yl]methanol (PubChem CID 123236169) has the molecular formula C21H23FN6O and a molecular weight of 394.45 g/mol. Its IUPAC name is [4-fluoro-1-[6-[3-(1-methylpyrazol-4-yl)benzenecarboximidoyl]pyrimidin-4-yl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[4-fluoro-1-[6-[3-(1-methylpyrazol-4-yl)benzenecarboximidoyl]pyrimidin-4-yl]piperidin-4-yl]methanol
PubChem CID123236169
Molecular FormulaC21H23FN6O
Molecular Weight394.45 g/mol
Exact Mass394.19
IUPAC Name[4-fluoro-1-[6-[3-(1-methylpyrazol-4-yl)benzenecarboximidoyl]pyrimidin-4-yl]piperidin-4-yl]methanol
SMILES[H]/N=C(\c1cccc(-c2cnn(C)c2)c1)c1cc(N2CCC(F)(CO)CC2)ncn1
InChIInChI=1S/C21H23FN6O/c1-27-12-17(11-26-27)15-3-2-4-16(9-15)20(23)18-10-19(25-14-24-18)28-7-5-21(22,13-29)6-8-28/h2-4,9-12,14,23,29H,5-8,13H2,1H3/b23-20+
InChIKeyORXJGPLOTJMWQF-BSYVCWPDSA-N
XLogP2.59
TPSA90.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[(Z)-2-[4-amino-2-fluoro-5-[6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]pyrimidine-4-carboximidoyl]phenyl]-3-iminoprop-1-enyl]-methylazanium
CID 144694603
4-[6-[2-amino-5-(1-methylpyrazol-4-yl)benzenecarboximidoyl]pyrimidin-4-yl]piperazin-2-one
CID 144697097
(3R)-3-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-indazole
CID 130372471
1-methyl-4-(4-phenylphenyl)pyrazole
CID 135064285
N-(2-hydroxyethyl)-N-methyl-3-(1-methylpyrazol-4-yl)benzamide
CID 110486259
[6-[(2R)-2-methylmorpholin-4-yl]pyrimidin-4-yl]-(3-propan-2-yloxyphenyl)methanimine
CID 144697206
5-fluoro-2-[6-(4-fluoro-4-methanimidoylpiperidin-1-yl)pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 123862470
methanol;2-[6-(4-methylsulfanylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-4-pyridin-3-ylaniline
CID 144697138
[4-[3-(1-methylpyrazol-4-yl)phenyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine
CID 24965359
[3-(1-methylpyrazol-4-yl)phenyl]methanamine
CID 61033657
4-[(1-methylcyclopropyl)methyl]-2-(6-piperidin-1-ylpyrimidine-4-carboximidoyl)aniline
CID 130414243
N-[2-methanimidoyl-5-(1-methylpyrazol-4-yl)phenyl]-6-(4-methylsulfinylpiperazin-1-yl)pyrimidin-4-amine
CID 166841977

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-1-[6-[3-(1-methylpyrazol-4-yl)benzenecarboximidoyl]pyrimidin-4-yl]piperidin-4-yl]methanol?
The IUPAC name of [4-fluoro-1-[6-[3-(1-methylpyrazol-4-yl)benzenecarboximidoyl]pyrimidin-4-yl]piperidin-4-yl]methanol (CID 123236169) is [4-fluoro-1-[6-[3-(1-methylpyrazol-4-yl)benzenecarboximidoyl]pyrimidin-4-yl]piperidin-4-yl]methanol.
What is the SMILES notation for [4-fluoro-1-[6-[3-(1-methylpyrazol-4-yl)benzenecarboximidoyl]pyrimidin-4-yl]piperidin-4-yl]methanol?
The canonical SMILES for [4-fluoro-1-[6-[3-(1-methylpyrazol-4-yl)benzenecarboximidoyl]pyrimidin-4-yl]piperidin-4-yl]methanol is [H]/N=C(\c1cccc(-c2cnn(C)c2)c1)c1cc(N2CCC(F)(CO)CC2)ncn1.
What is the InChIKey of [4-fluoro-1-[6-[3-(1-methylpyrazol-4-yl)benzenecarboximidoyl]pyrimidin-4-yl]piperidin-4-yl]methanol?
The InChIKey is ORXJGPLOTJMWQF-BSYVCWPDSA-N. The full InChI is InChI=1S/C21H23FN6O/c1-27-12-17(11-26-27)15-3-2-4-16(9-15)20(23)18-10-19(25-14-24-18)28-7-5-21(22,13-29)6-8-28/h2-4,9-12,14,23,29H,5-8,13H2,1H3/b23-20+.
What are the key properties of [4-fluoro-1-[6-[3-(1-methylpyrazol-4-yl)benzenecarboximidoyl]pyrimidin-4-yl]piperidin-4-yl]methanol?
[4-fluoro-1-[6-[3-(1-methylpyrazol-4-yl)benzenecarboximidoyl]pyrimidin-4-yl]piperidin-4-yl]methanol has a molecular weight of 394.45 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-1-[6-[3-(1-methylpyrazol-4-yl)benzenecarboximidoyl]pyrimidin-4-yl]piperidin-4-yl]methanol is sourced from PubChem (CID 123236169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).