4-[[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]amino]butan-1-ol

C25H32F2N8O — CID 70012313

IUPAC4-[[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]amino]butan-1-ol
SMILESCc1c(C=CCN2CCN(c3cc(F)cc(F)c3)CC2)cnn1-c1cc(NCCCCO)nc(N)n1
InChIInChI=1S/C25H32F2N8O/c1-18-19(17-30-35(18)24-16-23(31-25(28)32-24)29-6-2-3-12-36)5-4-7-33-8-10-34(11-9-33)22-14-20(26)13-21(27)15-22/h4-5,13-17,36H,2-3,6-12H2,1H3,(H3,28,29,31,32)
InChIKeyCUTHAEYANQAENM-UHFFFAOYSA-N
MW498.58 g/mol
LogP2.85
Rot. Bonds10

About 4-[[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]amino]butan-1-ol

4-[[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]amino]butan-1-ol (PubChem CID 70012313) has the molecular formula C25H32F2N8O and a molecular weight of 498.58 g/mol. Its IUPAC name is 4-[[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]amino]butan-1-ol.

Molecular Properties

Compound Name4-[[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]amino]butan-1-ol
PubChem CID70012313
Molecular FormulaC25H32F2N8O
Molecular Weight498.58 g/mol
Exact Mass498.27
IUPAC Name4-[[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]amino]butan-1-ol
SMILESCc1c(C=CCN2CCN(c3cc(F)cc(F)c3)CC2)cnn1-c1cc(NCCCCO)nc(N)n1
InChIInChI=1S/C25H32F2N8O/c1-18-19(17-30-35(18)24-16-23(31-25(28)32-24)29-6-2-3-12-36)5-4-7-33-8-10-34(11-9-33)22-14-20(26)13-21(27)15-22/h4-5,13-17,36H,2-3,6-12H2,1H3,(H3,28,29,31,32)
InChIKeyCUTHAEYANQAENM-UHFFFAOYSA-N
XLogP2.85
TPSA108.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]amino]butan-1-ol with MolForge

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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
2-(4-{4-[(4-fluorophenyl)amino]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl}piperazin-1-yl)ethanol
CID 16456790
2-(4-{4-[(3-fluorophenyl)amino]-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl}piperazin-1-yl)ethanol
CID 17016895
Cyclohexanol, 4-[[4-[5-(dimethylamino)-1-(phenylmethyl)-1H-pyrazol-4-yl]-2-pyrimidinyl]amino]-, trans-
CID 46884199
US10336761, Example 309
CID 126484202
US10336761, Example 126
CID 135262382
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 4-[[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]amino]butan-1-ol?
The IUPAC name of 4-[[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]amino]butan-1-ol (CID 70012313) is 4-[[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]amino]butan-1-ol.
What is the SMILES notation for 4-[[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]amino]butan-1-ol?
The canonical SMILES for 4-[[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]amino]butan-1-ol is Cc1c(C=CCN2CCN(c3cc(F)cc(F)c3)CC2)cnn1-c1cc(NCCCCO)nc(N)n1.
What is the InChIKey of 4-[[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]amino]butan-1-ol?
The InChIKey is CUTHAEYANQAENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N8O/c1-18-19(17-30-35(18)24-16-23(31-25(28)32-24)29-6-2-3-12-36)5-4-7-33-8-10-34(11-9-33)22-14-20(26)13-21(27)15-22/h4-5,13-17,36H,2-3,6-12H2,1H3,(H3,28,29,31,32).
What are the key properties of 4-[[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]amino]butan-1-ol?
4-[[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]amino]butan-1-ol has a molecular weight of 498.58 g/mol, XLogP of 2.85, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]amino]butan-1-ol is sourced from PubChem (CID 70012313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).