[1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]methanol

C22H24FN7O — CID 134439968

IUPAC[1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]methanol
SMILESCCc1c(Nc2cc(-n3nc(C)c(CO)c3C)ncn2)nn(C)c1-c1ccc(F)cc1
InChIInChI=1S/C22H24FN7O/c1-5-17-21(15-6-8-16(23)9-7-15)29(4)28-22(17)26-19-10-20(25-12-24-19)30-14(3)18(11-31)13(2)27-30/h6-10,12,31H,5,11H2,1-4H3,(H,24,25,26,28)
InChIKeyKLWCIBAEKNVDSP-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.62
Rot. Bonds6

About [1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]methanol

[1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]methanol (PubChem CID 134439968) has the molecular formula C22H24FN7O and a molecular weight of 421.48 g/mol. Its IUPAC name is [1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]methanol.

Molecular Properties

Compound Name[1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]methanol
PubChem CID134439968
Molecular FormulaC22H24FN7O
Molecular Weight421.48 g/mol
Exact Mass421.20
IUPAC Name[1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]methanol
SMILESCCc1c(Nc2cc(-n3nc(C)c(CO)c3C)ncn2)nn(C)c1-c1ccc(F)cc1
InChIInChI=1S/C22H24FN7O/c1-5-17-21(15-6-8-16(23)9-7-15)29(4)28-22(17)26-19-10-20(25-12-24-19)30-14(3)18(11-31)13(2)27-30/h6-10,12,31H,5,11H2,1-4H3,(H,24,25,26,28)
InChIKeyKLWCIBAEKNVDSP-UHFFFAOYSA-N
XLogP3.62
TPSA93.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]methanol with MolForge

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Related Compounds

(5-Phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl)methanol
CID 21066379
3-[2-Ethyl-3-(4-fluoro-phenyl)-5-methyl-pyrazolo[1,5-a]pyrimidin-7-ylamino]-propan-1-ol
CID 3231330
[4-[[5-(1-Ethylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2-pyridinyl]methanol
CID 59186263
2-{[6-(3,5-diphenyl-1H-pyrazol-1-yl)pyrimidin-4-yl]amino}ethanol
CID 3236972
3-(2-(4-fluorophenyl)-8,9-dimethyl-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-7-yl)propan-1-ol
CID 8073388
N-(4-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)phenyl)-4-(4-(4-fluorophenyl)-1-methyl-1H-pyrazol-3-yl)pyridin-2-amine
CID 54580647
(3R)-1-[[1-(2-anilinopyrimidin-4-yl)-3-methylpyrazol-4-yl]methyl]pyrrolidin-3-ol
CID 122192139
(3R)-1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]pyrrolidin-3-ol
CID 122192142
2,2,2-Trifluoro-1-[5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanol
CID 21065605
US10647727, Example 45
CID 124159530
US11518761, Example 128
CID 168511404
3-[2-(4-Fluoro-phenyl)-5-phenyl-pyrazolo[1,5-a]pyrimidin-7-ylamino]-propan-1-ol
CID 3230013

Frequently Asked Questions

What is the IUPAC name of [1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]methanol?
The IUPAC name of [1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]methanol (CID 134439968) is [1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]methanol.
What is the SMILES notation for [1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]methanol?
The canonical SMILES for [1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]methanol is CCc1c(Nc2cc(-n3nc(C)c(CO)c3C)ncn2)nn(C)c1-c1ccc(F)cc1.
What is the InChIKey of [1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]methanol?
The InChIKey is KLWCIBAEKNVDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7O/c1-5-17-21(15-6-8-16(23)9-7-15)29(4)28-22(17)26-19-10-20(25-12-24-19)30-14(3)18(11-31)13(2)27-30/h6-10,12,31H,5,11H2,1-4H3,(H,24,25,26,28).
What are the key properties of [1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]methanol?
[1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]methanol has a molecular weight of 421.48 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]methanol is sourced from PubChem (CID 134439968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).