4-[5-(2-amino-1-hydroxy-2-methylpropyl)-2-pyridinyl]-3-(3-butyl-1-methylpyrazol-5-yl)oxybenzonitrile

C24H29N5O2 — CID 167429723

IUPAC4-[5-(2-amino-1-hydroxy-2-methylpropyl)-2-pyridinyl]-3-(3-butyl-1-methylpyrazol-5-yl)oxybenzonitrile
SMILESCCCCc1cc(Oc2cc(C#N)ccc2-c2ccc(C(O)C(C)(C)N)cn2)n(C)n1
InChIInChI=1S/C24H29N5O2/c1-5-6-7-18-13-22(29(4)28-18)31-21-12-16(14-25)8-10-19(21)20-11-9-17(15-27-20)23(30)24(2,3)26/h8-13,15,23,30H,5-7,26H2,1-4H3
InChIKeyAVYJCDIBEVSCLW-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.26
Rot. Bonds8

About 4-[5-(2-amino-1-hydroxy-2-methylpropyl)-2-pyridinyl]-3-(3-butyl-1-methylpyrazol-5-yl)oxybenzonitrile

4-[5-(2-amino-1-hydroxy-2-methylpropyl)-2-pyridinyl]-3-(3-butyl-1-methylpyrazol-5-yl)oxybenzonitrile (PubChem CID 167429723) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 4-[5-(2-amino-1-hydroxy-2-methylpropyl)-2-pyridinyl]-3-(3-butyl-1-methylpyrazol-5-yl)oxybenzonitrile.

Molecular Properties

Compound Name4-[5-(2-amino-1-hydroxy-2-methylpropyl)-2-pyridinyl]-3-(3-butyl-1-methylpyrazol-5-yl)oxybenzonitrile
PubChem CID167429723
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name4-[5-(2-amino-1-hydroxy-2-methylpropyl)-2-pyridinyl]-3-(3-butyl-1-methylpyrazol-5-yl)oxybenzonitrile
SMILESCCCCc1cc(Oc2cc(C#N)ccc2-c2ccc(C(O)C(C)(C)N)cn2)n(C)n1
InChIInChI=1S/C24H29N5O2/c1-5-6-7-18-13-22(29(4)28-18)31-21-12-16(14-25)8-10-19(21)20-11-9-17(15-27-20)23(30)24(2,3)26/h8-13,15,23,30H,5-7,26H2,1-4H3
InChIKeyAVYJCDIBEVSCLW-UHFFFAOYSA-N
XLogP4.26
TPSA109.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[5-(2-amino-1-hydroxyethyl)pyrimidin-2-yl]-3-(3-butyl-1-methylpyrazol-5-yl)oxybenzonitrile
CID 167429112
4-[5-(aminomethyl)-2-pyridinyl]-3-(1-methyl-3-propylpyrazol-5-yl)oxybenzonitrile
CID 156891478
4-[5-(2-aminoethyl)-2-pyridinyl]-3-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]oxybenzonitrile
CID 156891474
4-[5-(2-amino-1-hydroxyethyl)-2-pyridinyl]-3-(3-cyclobutyl-1-methylpyrazol-5-yl)oxybenzonitrile
CID 167429049
4-[5-[(1S)-2-amino-1-fluoroethyl]-2-pyridinyl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile
CID 167429425
4-[5-(2-amino-2-methylpropyl)-2-pyridinyl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile
CID 167429982
4-[5-(2-aminopropan-2-yl)-2-pyridinyl]-3-(3-cyclopropyl-1-methylpyrazol-5-yl)oxybenzonitrile
CID 167428881
methyl 2-[6-[4-cyano-2-(3-cyclopropyl-1-methylpyrazol-5-yl)oxyphenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 156891406
4-[5-(aminomethyl)-2-pyridinyl]-3-[1-methyl-3-[(3R)-oxan-3-yl]pyrazol-5-yl]oxybenzonitrile
CID 167429598
4-[5-(aminomethyl)pyrimidin-2-yl]-3-[3-(5-fluoro-2-pyridinyl)-1-methylpyrazol-5-yl]oxybenzonitrile
CID 167429866
(2S)-2-amino-3-[6-[4-cyano-2-(3-cyclopropyl-1-methylpyrazol-5-yl)oxyphenyl]-3-pyridinyl]propanoic acid
CID 167429921
4-[5-(aminomethyl)pyrimidin-2-yl]-3-[1-methyl-3-(1-methylimidazol-2-yl)pyrazol-5-yl]oxybenzonitrile
CID 167429460

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-amino-1-hydroxy-2-methylpropyl)-2-pyridinyl]-3-(3-butyl-1-methylpyrazol-5-yl)oxybenzonitrile?
The IUPAC name of 4-[5-(2-amino-1-hydroxy-2-methylpropyl)-2-pyridinyl]-3-(3-butyl-1-methylpyrazol-5-yl)oxybenzonitrile (CID 167429723) is 4-[5-(2-amino-1-hydroxy-2-methylpropyl)-2-pyridinyl]-3-(3-butyl-1-methylpyrazol-5-yl)oxybenzonitrile.
What is the SMILES notation for 4-[5-(2-amino-1-hydroxy-2-methylpropyl)-2-pyridinyl]-3-(3-butyl-1-methylpyrazol-5-yl)oxybenzonitrile?
The canonical SMILES for 4-[5-(2-amino-1-hydroxy-2-methylpropyl)-2-pyridinyl]-3-(3-butyl-1-methylpyrazol-5-yl)oxybenzonitrile is CCCCc1cc(Oc2cc(C#N)ccc2-c2ccc(C(O)C(C)(C)N)cn2)n(C)n1.
What is the InChIKey of 4-[5-(2-amino-1-hydroxy-2-methylpropyl)-2-pyridinyl]-3-(3-butyl-1-methylpyrazol-5-yl)oxybenzonitrile?
The InChIKey is AVYJCDIBEVSCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-5-6-7-18-13-22(29(4)28-18)31-21-12-16(14-25)8-10-19(21)20-11-9-17(15-27-20)23(30)24(2,3)26/h8-13,15,23,30H,5-7,26H2,1-4H3.
What are the key properties of 4-[5-(2-amino-1-hydroxy-2-methylpropyl)-2-pyridinyl]-3-(3-butyl-1-methylpyrazol-5-yl)oxybenzonitrile?
4-[5-(2-amino-1-hydroxy-2-methylpropyl)-2-pyridinyl]-3-(3-butyl-1-methylpyrazol-5-yl)oxybenzonitrile has a molecular weight of 419.53 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-amino-1-hydroxy-2-methylpropyl)-2-pyridinyl]-3-(3-butyl-1-methylpyrazol-5-yl)oxybenzonitrile is sourced from PubChem (CID 167429723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).