4-[5-[(1S)-2-amino-1-hydroxyethyl]pyrimidin-2-yl]-3-[[4-(3-fluorophenyl)-2-methylimidazol-1-yl]methyl]benzonitrile

C24H21FN6O — CID 167429715

IUPAC4-[5-[(1S)-2-amino-1-hydroxyethyl]pyrimidin-2-yl]-3-[[4-(3-fluorophenyl)-2-methylimidazol-1-yl]methyl]benzonitrile
SMILESCc1nc(-c2cccc(F)c2)cn1Cc1cc(C#N)ccc1-c1ncc([C@H](O)CN)cn1
InChIInChI=1S/C24H21FN6O/c1-15-30-22(17-3-2-4-20(25)8-17)14-31(15)13-18-7-16(9-26)5-6-21(18)24-28-11-19(12-29-24)23(32)10-27/h2-8,11-12,14,23,32H,10,13,27H2,1H3/t23-/m1/s1
InChIKeyUAHOWQXYXBTGDM-HSZRJFAPSA-N
MW428.47 g/mol
LogP3.37
Rot. Bonds6

About 4-[5-[(1S)-2-amino-1-hydroxyethyl]pyrimidin-2-yl]-3-[[4-(3-fluorophenyl)-2-methylimidazol-1-yl]methyl]benzonitrile

4-[5-[(1S)-2-amino-1-hydroxyethyl]pyrimidin-2-yl]-3-[[4-(3-fluorophenyl)-2-methylimidazol-1-yl]methyl]benzonitrile (PubChem CID 167429715) has the molecular formula C24H21FN6O and a molecular weight of 428.47 g/mol. Its IUPAC name is 4-[5-[(1S)-2-amino-1-hydroxyethyl]pyrimidin-2-yl]-3-[[4-(3-fluorophenyl)-2-methylimidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[5-[(1S)-2-amino-1-hydroxyethyl]pyrimidin-2-yl]-3-[[4-(3-fluorophenyl)-2-methylimidazol-1-yl]methyl]benzonitrile
PubChem CID167429715
Molecular FormulaC24H21FN6O
Molecular Weight428.47 g/mol
Exact Mass428.18
IUPAC Name4-[5-[(1S)-2-amino-1-hydroxyethyl]pyrimidin-2-yl]-3-[[4-(3-fluorophenyl)-2-methylimidazol-1-yl]methyl]benzonitrile
SMILESCc1nc(-c2cccc(F)c2)cn1Cc1cc(C#N)ccc1-c1ncc([C@H](O)CN)cn1
InChIInChI=1S/C24H21FN6O/c1-15-30-22(17-3-2-4-20(25)8-17)14-31(15)13-18-7-16(9-26)5-6-21(18)24-28-11-19(12-29-24)23(32)10-27/h2-8,11-12,14,23,32H,10,13,27H2,1H3/t23-/m1/s1
InChIKeyUAHOWQXYXBTGDM-HSZRJFAPSA-N
XLogP3.37
TPSA113.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(2-amino-1-hydroxyethyl)pyrazol-1-yl]-3-[6-(3-fluorophenyl)-2-methylpyrimidin-4-yl]oxybenzonitrile
CID 167428831
4-[5-(aminomethyl)pyrimidin-2-yl]-3-[(2-phenylimidazol-1-yl)methyl]benzonitrile
CID 167429823
4-[4-(2-aminoethyl)phenyl]-3-[[2-methyl-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzonitrile
CID 167429716
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(2-phenylimidazol-1-yl)methyl]benzonitrile
CID 167429340
4-[5-[(1S)-2-amino-1-hydroxyethyl]pyrimidin-2-yl]-3-[[2-methyl-6-(5-methyl-1,3-thiazol-2-yl)-4-pyridinyl]oxy]benzonitrile
CID 167429347
4-[5-(2-amino-1-hydroxyethyl)pyrimidin-2-yl]-3-(3-butyl-1-methylpyrazol-5-yl)oxybenzonitrile
CID 167429112
1-aminopropan-2-ol;3-fluorobenzonitrile
CID 174477470
2-(3-fluorophenyl)pyrimidine-5-carbonitrile
CID 45073377
4-[5-[(1S)-2-amino-1-hydroxyethyl]-2-pyridinyl]-3-[(2-methyl-6-pyrimidin-2-yl-4-pyridinyl)oxy]benzonitrile
CID 167429922
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[[4-(2-methylpropyl)triazol-1-yl]methyl]benzonitrile
CID 167429738
3-[(1R)-2-amino-1-hydroxyethyl]benzonitrile;hydrochloride
CID 91662955
4-[6-(2-aminoethyl)-3-pyridinyl]-3-[(4-phenylimidazol-1-yl)methyl]benzonitrile
CID 167429145

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1S)-2-amino-1-hydroxyethyl]pyrimidin-2-yl]-3-[[4-(3-fluorophenyl)-2-methylimidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[5-[(1S)-2-amino-1-hydroxyethyl]pyrimidin-2-yl]-3-[[4-(3-fluorophenyl)-2-methylimidazol-1-yl]methyl]benzonitrile (CID 167429715) is 4-[5-[(1S)-2-amino-1-hydroxyethyl]pyrimidin-2-yl]-3-[[4-(3-fluorophenyl)-2-methylimidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[5-[(1S)-2-amino-1-hydroxyethyl]pyrimidin-2-yl]-3-[[4-(3-fluorophenyl)-2-methylimidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[5-[(1S)-2-amino-1-hydroxyethyl]pyrimidin-2-yl]-3-[[4-(3-fluorophenyl)-2-methylimidazol-1-yl]methyl]benzonitrile is Cc1nc(-c2cccc(F)c2)cn1Cc1cc(C#N)ccc1-c1ncc([C@H](O)CN)cn1.
What is the InChIKey of 4-[5-[(1S)-2-amino-1-hydroxyethyl]pyrimidin-2-yl]-3-[[4-(3-fluorophenyl)-2-methylimidazol-1-yl]methyl]benzonitrile?
The InChIKey is UAHOWQXYXBTGDM-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H21FN6O/c1-15-30-22(17-3-2-4-20(25)8-17)14-31(15)13-18-7-16(9-26)5-6-21(18)24-28-11-19(12-29-24)23(32)10-27/h2-8,11-12,14,23,32H,10,13,27H2,1H3/t23-/m1/s1.
What are the key properties of 4-[5-[(1S)-2-amino-1-hydroxyethyl]pyrimidin-2-yl]-3-[[4-(3-fluorophenyl)-2-methylimidazol-1-yl]methyl]benzonitrile?
4-[5-[(1S)-2-amino-1-hydroxyethyl]pyrimidin-2-yl]-3-[[4-(3-fluorophenyl)-2-methylimidazol-1-yl]methyl]benzonitrile has a molecular weight of 428.47 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(1S)-2-amino-1-hydroxyethyl]pyrimidin-2-yl]-3-[[4-(3-fluorophenyl)-2-methylimidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 167429715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).