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

C24H29N5O2 — CID 170445244

IUPAC4-[3-(aminomethyl)-5-[[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)cc(CN)c3)c2)cn1
InChIInChI=1S/C24H29N5O2/c1-16(2)29-14-21(13-28-29)20-10-22(23(26)27-12-20)31-15-19-8-17(5-6-24(3,4)30)7-18(9-19)11-25/h7-10,12-14,16,30H,11,15,25H2,1-4H3,(H2,26,27)
InChIKeyPKGNCYFZQXHQPM-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.27
Rot. Bonds6

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

4-[3-(aminomethyl)-5-[[2-amino-5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol (PubChem CID 170445244) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 4-[3-(aminomethyl)-5-[[2-amino-5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[3-(aminomethyl)-5-[[2-amino-5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol
PubChem CID170445244
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name4-[3-(aminomethyl)-5-[[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)cc(CN)c3)c2)cn1
InChIInChI=1S/C24H29N5O2/c1-16(2)29-14-21(13-28-29)20-10-22(23(26)27-12-20)31-15-19-8-17(5-6-24(3,4)30)7-18(9-19)11-25/h7-10,12-14,16,30H,11,15,25H2,1-4H3,(H2,26,27)
InChIKeyPKGNCYFZQXHQPM-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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Frequently Asked Questions

What is the IUPAC name of 4-[3-(aminomethyl)-5-[[2-amino-5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 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) is 4-[3-(aminomethyl)-5-[[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-[3-(aminomethyl)-5-[[2-amino-5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[3-(aminomethyl)-5-[[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)cc(CN)c3)c2)cn1.
What is the InChIKey of 4-[3-(aminomethyl)-5-[[2-amino-5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol?
The InChIKey is PKGNCYFZQXHQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-16(2)29-14-21(13-28-29)20-10-22(23(26)27-12-20)31-15-19-8-17(5-6-24(3,4)30)7-18(9-19)11-25/h7-10,12-14,16,30H,11,15,25H2,1-4H3,(H2,26,27).
What are the key properties of 4-[3-(aminomethyl)-5-[[2-amino-5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol?
4-[3-(aminomethyl)-5-[[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-[3-(aminomethyl)-5-[[2-amino-5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 170445244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).