4-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]-2-cyclopentylbut-3-yn-2-ol

C30H37N5O2 — CID 170445197

IUPAC4-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]-2-cyclopentylbut-3-yn-2-ol
SMILESCN1CCC(n2cc(-c3cnc(N)c(OCc4cccc(C#CC(C)(O)C5CCCC5)c4)c3)cn2)CC1
InChIInChI=1S/C30H37N5O2/c1-30(36,26-8-3-4-9-26)13-10-22-6-5-7-23(16-22)21-37-28-17-24(18-32-29(28)31)25-19-33-35(20-25)27-11-14-34(2)15-12-27/h5-7,16-20,26-27,36H,3-4,8-9,11-12,14-15,21H2,1-2H3,(H2,31,32)
InChIKeyUUOIAJQQIKWJLO-UHFFFAOYSA-N
MW499.66 g/mol
LogP4.67
Rot. Bonds6

About 4-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]-2-cyclopentylbut-3-yn-2-ol

4-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]-2-cyclopentylbut-3-yn-2-ol (PubChem CID 170445197) has the molecular formula C30H37N5O2 and a molecular weight of 499.66 g/mol. Its IUPAC name is 4-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]-2-cyclopentylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]-2-cyclopentylbut-3-yn-2-ol
PubChem CID170445197
Molecular FormulaC30H37N5O2
Molecular Weight499.66 g/mol
Exact Mass499.29
IUPAC Name4-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]-2-cyclopentylbut-3-yn-2-ol
SMILESCN1CCC(n2cc(-c3cnc(N)c(OCc4cccc(C#CC(C)(O)C5CCCC5)c4)c3)cn2)CC1
InChIInChI=1S/C30H37N5O2/c1-30(36,26-8-3-4-9-26)13-10-22-6-5-7-23(16-22)21-37-28-17-24(18-32-29(28)31)25-19-33-35(20-25)27-11-14-34(2)15-12-27/h5-7,16-20,26-27,36H,3-4,8-9,11-12,14-15,21H2,1-2H3,(H2,31,32)
InChIKeyUUOIAJQQIKWJLO-UHFFFAOYSA-N
XLogP4.67
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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
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
4-[3-[[2-amino-5-(1-piperidin-3-ylpyrazol-4-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol
CID 170445249
1-[2-[3-[[2-amino-5-[1-(4-aminocyclohexyl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopropan-1-ol
CID 170445275
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
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-[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-cyclohexyl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol
CID 159453535
5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-(4,4,4-trifluoro-3-methoxy-3-methylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine
CID 170056665
2-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-2-hydroxycyclopentan-1-one
CID 158487752
4-[3-[[2-amino-5-(2-methylsulfonyl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol
CID 166728346

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]-2-cyclopentylbut-3-yn-2-ol?
The IUPAC name of 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) is 4-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]-2-cyclopentylbut-3-yn-2-ol.
What is the SMILES notation for 4-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]-2-cyclopentylbut-3-yn-2-ol?
The canonical SMILES for 4-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]-2-cyclopentylbut-3-yn-2-ol is CN1CCC(n2cc(-c3cnc(N)c(OCc4cccc(C#CC(C)(O)C5CCCC5)c4)c3)cn2)CC1.
What is the InChIKey of 4-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]-2-cyclopentylbut-3-yn-2-ol?
The InChIKey is UUOIAJQQIKWJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O2/c1-30(36,26-8-3-4-9-26)13-10-22-6-5-7-23(16-22)21-37-28-17-24(18-32-29(28)31)25-19-33-35(20-25)27-11-14-34(2)15-12-27/h5-7,16-20,26-27,36H,3-4,8-9,11-12,14-15,21H2,1-2H3,(H2,31,32).
What are the key properties of 4-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]-2-cyclopentylbut-3-yn-2-ol?
4-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]-2-cyclopentylbut-3-yn-2-ol has a molecular weight of 499.66 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]-2-cyclopentylbut-3-yn-2-ol is sourced from PubChem (CID 170445197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).