4-[4-[(1S)-2-amino-1-hydroxyethyl]pyrazol-1-yl]-3-(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)oxybenzonitrile

C22H19N7O2 — CID 167429297

IUPAC4-[4-[(1S)-2-amino-1-hydroxyethyl]pyrazol-1-yl]-3-(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)oxybenzonitrile
SMILESCc1nc(Oc2cc(C#N)ccc2-n2cc([C@H](O)CN)cn2)cc(-c2ccccn2)n1
InChIInChI=1S/C22H19N7O2/c1-14-27-18(17-4-2-3-7-25-17)9-22(28-14)31-21-8-15(10-23)5-6-19(21)29-13-16(12-26-29)20(30)11-24/h2-9,12-13,20,30H,11,24H2,1H3/t20-/m1/s1
InChIKeyISHUDWHDRLUQCG-HXUWFJFHSA-N
MW413.44 g/mol
LogP2.69
Rot. Bonds6

About 4-[4-[(1S)-2-amino-1-hydroxyethyl]pyrazol-1-yl]-3-(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)oxybenzonitrile

4-[4-[(1S)-2-amino-1-hydroxyethyl]pyrazol-1-yl]-3-(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)oxybenzonitrile (PubChem CID 167429297) has the molecular formula C22H19N7O2 and a molecular weight of 413.44 g/mol. Its IUPAC name is 4-[4-[(1S)-2-amino-1-hydroxyethyl]pyrazol-1-yl]-3-(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)oxybenzonitrile.

Molecular Properties

Compound Name4-[4-[(1S)-2-amino-1-hydroxyethyl]pyrazol-1-yl]-3-(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)oxybenzonitrile
PubChem CID167429297
Molecular FormulaC22H19N7O2
Molecular Weight413.44 g/mol
Exact Mass413.16
IUPAC Name4-[4-[(1S)-2-amino-1-hydroxyethyl]pyrazol-1-yl]-3-(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)oxybenzonitrile
SMILESCc1nc(Oc2cc(C#N)ccc2-n2cc([C@H](O)CN)cn2)cc(-c2ccccn2)n1
InChIInChI=1S/C22H19N7O2/c1-14-27-18(17-4-2-3-7-25-17)9-22(28-14)31-21-8-15(10-23)5-6-19(21)29-13-16(12-26-29)20(30)11-24/h2-9,12-13,20,30H,11,24H2,1H3/t20-/m1/s1
InChIKeyISHUDWHDRLUQCG-HXUWFJFHSA-N
XLogP2.69
TPSA135.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-[4-[2-(dimethylamino)-1-hydroxyethyl]pyrazol-1-yl]-3-(2-methyl-6-phenylpyrimidin-4-yl)oxybenzonitrile
CID 167429597
4-[4-[(1S)-2-amino-1-hydroxyethyl]-1,3-thiazol-2-yl]-3-(2-methyl-6-phenylpyrimidin-4-yl)oxybenzonitrile
CID 167429422
4-[5-[(1S)-2-amino-1-hydroxyethyl]-2-pyridinyl]-3-[(2-methyl-6-pyrimidin-2-yl-4-pyridinyl)oxy]benzonitrile
CID 167429922
4-[5-[(1S)-2-amino-1-hydroxyethyl]-2-pyridinyl]-3-[2-methyl-6-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]oxybenzonitrile
CID 167429357
4-[4-(2-amino-1-hydroxyethyl)phenyl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile
CID 167429138
4-[2-(2-amino-1-hydroxyethyl)-1,3-thiazol-4-yl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile
CID 167429981
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-[4-(2-aminoethyl)phenyl]-3-[2-methyl-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]oxybenzonitrile
CID 167429648
4-[5-(aminomethyl)pyrimidin-2-yl]-3-[2-methyl-6-(2-methylpropylamino)pyrimidin-4-yl]oxybenzonitrile
CID 167429994
3-[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-6-pyridin-2-ylpyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile
CID 22618117

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1S)-2-amino-1-hydroxyethyl]pyrazol-1-yl]-3-(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)oxybenzonitrile?
The IUPAC name of 4-[4-[(1S)-2-amino-1-hydroxyethyl]pyrazol-1-yl]-3-(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)oxybenzonitrile (CID 167429297) is 4-[4-[(1S)-2-amino-1-hydroxyethyl]pyrazol-1-yl]-3-(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)oxybenzonitrile.
What is the SMILES notation for 4-[4-[(1S)-2-amino-1-hydroxyethyl]pyrazol-1-yl]-3-(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)oxybenzonitrile?
The canonical SMILES for 4-[4-[(1S)-2-amino-1-hydroxyethyl]pyrazol-1-yl]-3-(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)oxybenzonitrile is Cc1nc(Oc2cc(C#N)ccc2-n2cc([C@H](O)CN)cn2)cc(-c2ccccn2)n1.
What is the InChIKey of 4-[4-[(1S)-2-amino-1-hydroxyethyl]pyrazol-1-yl]-3-(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)oxybenzonitrile?
The InChIKey is ISHUDWHDRLUQCG-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H19N7O2/c1-14-27-18(17-4-2-3-7-25-17)9-22(28-14)31-21-8-15(10-23)5-6-19(21)29-13-16(12-26-29)20(30)11-24/h2-9,12-13,20,30H,11,24H2,1H3/t20-/m1/s1.
What are the key properties of 4-[4-[(1S)-2-amino-1-hydroxyethyl]pyrazol-1-yl]-3-(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)oxybenzonitrile?
4-[4-[(1S)-2-amino-1-hydroxyethyl]pyrazol-1-yl]-3-(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)oxybenzonitrile has a molecular weight of 413.44 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1S)-2-amino-1-hydroxyethyl]pyrazol-1-yl]-3-(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)oxybenzonitrile is sourced from PubChem (CID 167429297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).