1-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxy-dideuteriomethyl]phenyl]-3-ethylpent-1-yn-3-ol

C28H35N5O2 — CID 170533280

IUPAC1-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxy-dideuteriomethyl]phenyl]-3-ethylpent-1-yn-3-ol
SMILES[2H]C([2H])(Oc1cc(-c2cnn(C3CCN(C)CC3)c2)cnc1N)c1cccc(C#CC(O)(CC)CC)c1
InChIInChI=1S/C28H35N5O2/c1-4-28(34,5-2)12-9-21-7-6-8-22(15-21)20-35-26-16-23(17-30-27(26)29)24-18-31-33(19-24)25-10-13-32(3)14-11-25/h6-8,15-19,25,34H,4-5,10-11,13-14,20H2,1-3H3,(H2,29,30)/i20D2
InChIKeyBWIJPBNQVMACCE-FCLBBQIASA-N
MW475.63 g/mol
LogP4.28
Rot. Bonds7

About 1-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxy-dideuteriomethyl]phenyl]-3-ethylpent-1-yn-3-ol

1-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxy-dideuteriomethyl]phenyl]-3-ethylpent-1-yn-3-ol (PubChem CID 170533280) has the molecular formula C28H35N5O2 and a molecular weight of 475.63 g/mol. Its IUPAC name is 1-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxy-dideuteriomethyl]phenyl]-3-ethylpent-1-yn-3-ol.

Molecular Properties

Compound Name1-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxy-dideuteriomethyl]phenyl]-3-ethylpent-1-yn-3-ol
PubChem CID170533280
Molecular FormulaC28H35N5O2
Molecular Weight475.63 g/mol
Exact Mass475.29
IUPAC Name1-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxy-dideuteriomethyl]phenyl]-3-ethylpent-1-yn-3-ol
SMILES[2H]C([2H])(Oc1cc(-c2cnn(C3CCN(C)CC3)c2)cnc1N)c1cccc(C#CC(O)(CC)CC)c1
InChIInChI=1S/C28H35N5O2/c1-4-28(34,5-2)12-9-21-7-6-8-22(15-21)20-35-26-16-23(17-30-27(26)29)24-18-31-33(19-24)25-10-13-32(3)14-11-25/h6-8,15-19,25,34H,4-5,10-11,13-14,20H2,1-3H3,(H2,29,30)/i20D2
InChIKeyBWIJPBNQVMACCE-FCLBBQIASA-N
XLogP4.28
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.63
LogP ≤ 54.28
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-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]-2-cyclopentylbut-3-yn-2-ol
CID 170445197
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
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
2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridine-3-carboxylic acid
CID 67388257
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
2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridine-3-carboxylic acid;hydrochloride
CID 67388256
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine;ethane;propane
CID 155591061
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
3-(4-amino-2-fluorophenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine
CID 146424750

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxy-dideuteriomethyl]phenyl]-3-ethylpent-1-yn-3-ol?
The IUPAC name of 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) is 1-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxy-dideuteriomethyl]phenyl]-3-ethylpent-1-yn-3-ol.
What is the SMILES notation for 1-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxy-dideuteriomethyl]phenyl]-3-ethylpent-1-yn-3-ol?
The canonical SMILES for 1-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxy-dideuteriomethyl]phenyl]-3-ethylpent-1-yn-3-ol is [2H]C([2H])(Oc1cc(-c2cnn(C3CCN(C)CC3)c2)cnc1N)c1cccc(C#CC(O)(CC)CC)c1.
What is the InChIKey of 1-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxy-dideuteriomethyl]phenyl]-3-ethylpent-1-yn-3-ol?
The InChIKey is BWIJPBNQVMACCE-FCLBBQIASA-N. The full InChI is InChI=1S/C28H35N5O2/c1-4-28(34,5-2)12-9-21-7-6-8-22(15-21)20-35-26-16-23(17-30-27(26)29)24-18-31-33(19-24)25-10-13-32(3)14-11-25/h6-8,15-19,25,34H,4-5,10-11,13-14,20H2,1-3H3,(H2,29,30)/i20D2.
What are the key properties of 1-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxy-dideuteriomethyl]phenyl]-3-ethylpent-1-yn-3-ol?
1-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxy-dideuteriomethyl]phenyl]-3-ethylpent-1-yn-3-ol has a molecular weight of 475.63 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxy-dideuteriomethyl]phenyl]-3-ethylpent-1-yn-3-ol is sourced from PubChem (CID 170533280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).