4-[4-(aminomethyl)-3-[[2-amino-5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol

C24H29N5O2 — CID 170445246

IUPAC4-[4-(aminomethyl)-3-[[2-amino-5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol
SMILESCC(C)n1cc(-c2cnc(N)c(OCc3cc(C#CC(C)(C)O)ccc3CN)c2)cn1
InChIInChI=1S/C24H29N5O2/c1-16(2)29-14-21(13-28-29)19-10-22(23(26)27-12-19)31-15-20-9-17(5-6-18(20)11-25)7-8-24(3,4)30/h5-6,9-10,12-14,16,30H,11,15,25H2,1-4H3,(H2,26,27)
InChIKeyUBIZBEWIAWKLFH-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.27
Rot. Bonds6

About 4-[4-(aminomethyl)-3-[[2-amino-5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol

4-[4-(aminomethyl)-3-[[2-amino-5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol (PubChem CID 170445246) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 4-[4-(aminomethyl)-3-[[2-amino-5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[4-(aminomethyl)-3-[[2-amino-5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol
PubChem CID170445246
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name4-[4-(aminomethyl)-3-[[2-amino-5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol
SMILESCC(C)n1cc(-c2cnc(N)c(OCc3cc(C#CC(C)(C)O)ccc3CN)c2)cn1
InChIInChI=1S/C24H29N5O2/c1-16(2)29-14-21(13-28-29)19-10-22(23(26)27-12-19)31-15-20-9-17(5-6-18(20)11-25)7-8-24(3,4)30/h5-6,9-10,12-14,16,30H,11,15,25H2,1-4H3,(H2,26,27)
InChIKeyUBIZBEWIAWKLFH-UHFFFAOYSA-N
XLogP3.27
TPSA112.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.27
H-Bond Donors ≤ 53
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-(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-[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-[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-methylpyrrolidin-3-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol
CID 170445248
4-[7-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-1,3-benzodioxol-5-yl]-2-methylbut-3-yn-2-ol
CID 170056378
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-[[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-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]-2-cyclopentylbut-3-yn-2-ol
CID 170445197
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
1-[2-[3-[[2-amino-5-[1-(4-aminocyclohexyl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopropan-1-ol
CID 170445275

Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)-3-[[2-amino-5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 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) is 4-[4-(aminomethyl)-3-[[2-amino-5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[4-(aminomethyl)-3-[[2-amino-5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[4-(aminomethyl)-3-[[2-amino-5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol is CC(C)n1cc(-c2cnc(N)c(OCc3cc(C#CC(C)(C)O)ccc3CN)c2)cn1.
What is the InChIKey of 4-[4-(aminomethyl)-3-[[2-amino-5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol?
The InChIKey is UBIZBEWIAWKLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-16(2)29-14-21(13-28-29)19-10-22(23(26)27-12-19)31-15-20-9-17(5-6-18(20)11-25)7-8-24(3,4)30/h5-6,9-10,12-14,16,30H,11,15,25H2,1-4H3,(H2,26,27).
What are the key properties of 4-[4-(aminomethyl)-3-[[2-amino-5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol?
4-[4-(aminomethyl)-3-[[2-amino-5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol has a molecular weight of 419.53 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)-3-[[2-amino-5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 170445246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).