[1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]methanol

C23H29FN6O — CID 155538079

IUPAC[1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]methanol
SMILESCc1cnc(Nc2ccc(N3CCC(CO)CC3)c(F)c2)nc1-c1cnn(C(C)C)c1
InChIInChI=1S/C23H29FN6O/c1-15(2)30-13-18(12-26-30)22-16(3)11-25-23(28-22)27-19-4-5-21(20(24)10-19)29-8-6-17(14-31)7-9-29/h4-5,10-13,15,17,31H,6-9,14H2,1-3H3,(H,25,27,28)
InChIKeyFGEDOSMVANTPBG-UHFFFAOYSA-N
MW424.52 g/mol
LogP4.32
Rot. Bonds6

About [1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]methanol

[1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]methanol (PubChem CID 155538079) has the molecular formula C23H29FN6O and a molecular weight of 424.52 g/mol. Its IUPAC name is [1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]methanol
PubChem CID155538079
Molecular FormulaC23H29FN6O
Molecular Weight424.52 g/mol
Exact Mass424.24
IUPAC Name[1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]methanol
SMILESCc1cnc(Nc2ccc(N3CCC(CO)CC3)c(F)c2)nc1-c1cnn(C(C)C)c1
InChIInChI=1S/C23H29FN6O/c1-15(2)30-13-18(12-26-30)22-16(3)11-25-23(28-22)27-19-4-5-21(20(24)10-19)29-8-6-17(14-31)7-9-29/h4-5,10-13,15,17,31H,6-9,14H2,1-3H3,(H,25,27,28)
InChIKeyFGEDOSMVANTPBG-UHFFFAOYSA-N
XLogP4.32
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

compound 18e (PMID: 31670517)
CID 139600335
{(2R)-1-[(4M)-4-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-6-(trifluoromethyl)pyrimidin-2-yl]azetidin-2-yl}methanol
CID 155385461
3-[[1-[2-Fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-methylamino]propan-1-ol
CID 155558403
2-(4-Fluorophenyl)-3-[2-(3-hydroxypropylamino)-4-pyrimidinyl]-6-(trifluoromethyl)pyrazolo[1,5-a]pyridine
CID 10203018
3-[2-(Cyclopentylamino)-4-pyrimidinyl]-2-(4-fluorophenyl)-N-(2-methoxyethyl)pyrazolo[1,5-alpha]pyridin-5-amine
CID 10297402
4-[(4-Pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]cyclohexan-1-ol
CID 24961001
Cyclohexanol, 4-[[4-[5-(dimethylamino)-1-(phenylmethyl)-1H-pyrazol-4-yl]-2-pyrimidinyl]amino]-, trans-
CID 46884199
4-[[2-(4-Fluoroanilino)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 118439810
N-[4-[4-[butyl(methyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
CID 155511764
N-[3-fluoro-4-[4-[methyl(2-morpholin-4-ylethyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
CID 155512402
N-[3-fluoro-4-[4-[2-morpholin-4-ylethyl(propyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
CID 155514147
N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-5-fluoro-4-(1-propylpyrazol-4-yl)pyrimidin-2-amine
CID 155514666

Frequently Asked Questions

What is the IUPAC name of [1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]methanol?
The IUPAC name of [1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]methanol (CID 155538079) is [1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]methanol is Cc1cnc(Nc2ccc(N3CCC(CO)CC3)c(F)c2)nc1-c1cnn(C(C)C)c1.
What is the InChIKey of [1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]methanol?
The InChIKey is FGEDOSMVANTPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN6O/c1-15(2)30-13-18(12-26-30)22-16(3)11-25-23(28-22)27-19-4-5-21(20(24)10-19)29-8-6-17(14-31)7-9-29/h4-5,10-13,15,17,31H,6-9,14H2,1-3H3,(H,25,27,28).
What are the key properties of [1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]methanol?
[1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]methanol has a molecular weight of 424.52 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]methanol is sourced from PubChem (CID 155538079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).