4-[3-[[2-amino-5-[1-(3,4,5-trimethylpiperazin-1-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol

C27H34N6O2 — CID 170445235

IUPAC4-[3-[[2-amino-5-[1-(3,4,5-trimethylpiperazin-1-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol
SMILESCC1CN(n2cc(-c3cnc(N)c(OCc4cccc(C#CC(C)(C)O)c4)c3)cn2)CC(C)N1C
InChIInChI=1S/C27H34N6O2/c1-19-15-32(16-20(2)31(19)5)33-17-24(14-30-33)23-12-25(26(28)29-13-23)35-18-22-8-6-7-21(11-22)9-10-27(3,4)34/h6-8,11-14,17,19-20,34H,15-16,18H2,1-5H3,(H2,28,29)
InChIKeyZPCAAFAOWDLVNA-UHFFFAOYSA-N
MW474.61 g/mol
LogP2.89
Rot. Bonds5

About 4-[3-[[2-amino-5-[1-(3,4,5-trimethylpiperazin-1-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol

4-[3-[[2-amino-5-[1-(3,4,5-trimethylpiperazin-1-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol (PubChem CID 170445235) has the molecular formula C27H34N6O2 and a molecular weight of 474.61 g/mol. Its IUPAC name is 4-[3-[[2-amino-5-[1-(3,4,5-trimethylpiperazin-1-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[3-[[2-amino-5-[1-(3,4,5-trimethylpiperazin-1-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol
PubChem CID170445235
Molecular FormulaC27H34N6O2
Molecular Weight474.61 g/mol
Exact Mass474.27
IUPAC Name4-[3-[[2-amino-5-[1-(3,4,5-trimethylpiperazin-1-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol
SMILESCC1CN(n2cc(-c3cnc(N)c(OCc4cccc(C#CC(C)(C)O)c4)c3)cn2)CC(C)N1C
InChIInChI=1S/C27H34N6O2/c1-19-15-32(16-20(2)31(19)5)33-17-24(14-30-33)23-12-25(26(28)29-13-23)35-18-22-8-6-7-21(11-22)9-10-27(3,4)34/h6-8,11-14,17,19-20,34H,15-16,18H2,1-5H3,(H2,28,29)
InChIKeyZPCAAFAOWDLVNA-UHFFFAOYSA-N
XLogP2.89
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[3-[[2-amino-5-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol
CID 170445248
4-[3-[[2-amino-5-[1-(oxan-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol
CID 158631444
4-[3-[[2-amino-5-(1-piperidin-3-ylpyrazol-4-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol
CID 170445249
4-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]-2-cyclopentylbut-3-yn-2-ol
CID 170445197
4-[3-[[2-amino-5-(2-cyclohexyl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol
CID 159453535
4-[3-[[2-amino-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol
CID 176896896
4-[3-[[2-amino-5-(2-methylsulfonyl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol
CID 166728346
4-[3-(aminomethyl)-5-[[2-amino-5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol
CID 170445244
4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-1,1-difluoro-2-methylbut-3-yn-2-ol
CID 166728427
4-[4-(aminomethyl)-3-[[2-amino-5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol
CID 170445246
1-[2-[3-[[2-amino-5-[1-(4-aminocyclohexyl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopropan-1-ol
CID 170445275
1-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxy-dideuteriomethyl]phenyl]-3-ethylpent-1-yn-3-ol
CID 170533280

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-amino-5-[1-(3,4,5-trimethylpiperazin-1-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[3-[[2-amino-5-[1-(3,4,5-trimethylpiperazin-1-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol (CID 170445235) is 4-[3-[[2-amino-5-[1-(3,4,5-trimethylpiperazin-1-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[3-[[2-amino-5-[1-(3,4,5-trimethylpiperazin-1-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[3-[[2-amino-5-[1-(3,4,5-trimethylpiperazin-1-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol is CC1CN(n2cc(-c3cnc(N)c(OCc4cccc(C#CC(C)(C)O)c4)c3)cn2)CC(C)N1C.
What is the InChIKey of 4-[3-[[2-amino-5-[1-(3,4,5-trimethylpiperazin-1-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol?
The InChIKey is ZPCAAFAOWDLVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O2/c1-19-15-32(16-20(2)31(19)5)33-17-24(14-30-33)23-12-25(26(28)29-13-23)35-18-22-8-6-7-21(11-22)9-10-27(3,4)34/h6-8,11-14,17,19-20,34H,15-16,18H2,1-5H3,(H2,28,29).
What are the key properties of 4-[3-[[2-amino-5-[1-(3,4,5-trimethylpiperazin-1-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol?
4-[3-[[2-amino-5-[1-(3,4,5-trimethylpiperazin-1-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol has a molecular weight of 474.61 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-amino-5-[1-(3,4,5-trimethylpiperazin-1-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 170445235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).