4-[4-(1-amino-2-hydroxypropan-2-yl)phenyl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile

C25H27N5O3 — CID 167429231

IUPAC4-[4-(1-amino-2-hydroxypropan-2-yl)phenyl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile
SMILESCc1nc(Oc2cc(C#N)ccc2-c2ccc(C(C)(O)CN)cc2)cc(N2CCOCC2)n1
InChIInChI=1S/C25H27N5O3/c1-17-28-23(30-9-11-32-12-10-30)14-24(29-17)33-22-13-18(15-26)3-8-21(22)19-4-6-20(7-5-19)25(2,31)16-27/h3-8,13-14,31H,9-12,16,27H2,1-2H3
InChIKeyWTFRIKVTWXDSSI-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.12
Rot. Bonds6

About 4-[4-(1-amino-2-hydroxypropan-2-yl)phenyl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile

4-[4-(1-amino-2-hydroxypropan-2-yl)phenyl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile (PubChem CID 167429231) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 4-[4-(1-amino-2-hydroxypropan-2-yl)phenyl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile.

Molecular Properties

Compound Name4-[4-(1-amino-2-hydroxypropan-2-yl)phenyl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile
PubChem CID167429231
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name4-[4-(1-amino-2-hydroxypropan-2-yl)phenyl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile
SMILESCc1nc(Oc2cc(C#N)ccc2-c2ccc(C(C)(O)CN)cc2)cc(N2CCOCC2)n1
InChIInChI=1S/C25H27N5O3/c1-17-28-23(30-9-11-32-12-10-30)14-24(29-17)33-22-13-18(15-26)3-8-21(22)19-4-6-20(7-5-19)25(2,31)16-27/h3-8,13-14,31H,9-12,16,27H2,1-2H3
InChIKeyWTFRIKVTWXDSSI-UHFFFAOYSA-N
XLogP3.12
TPSA117.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-(2-amino-1-hydroxyethyl)phenyl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile
CID 167429138
4-[4-[2-(3-methoxypropylamino)ethyl]phenyl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile
CID 167428836
4-[2-(2-amino-1-hydroxyethyl)-1,3-thiazol-4-yl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile
CID 167429981
tert-butyl N-[2-[4-[4-cyano-2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyphenyl]phenyl]ethyl]carbamate
CID 156891578
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-[5-(1-aminoethyl)pyrimidin-2-yl]-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxybenzonitrile
CID 175405974
4-[5-(aminomethyl)pyrimidin-2-yl]-3-[2-methyl-6-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]oxybenzonitrile
CID 156891645
2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethanamine
CID 121206116
4-[5-(1-aminoethyl)-2-pyridinyl]-3-[(2-methyl-6-morpholin-4-yl-4-pyridinyl)oxy]benzonitrile
CID 167429814
3-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxy-4-(4,5,6,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl)benzonitrile
CID 167429385
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(2-methyl-6-morpholin-4-yl-4-pyridinyl)sulfanyl]benzonitrile
CID 167429711
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-(6-cyclobutyloxy-2-methylpyrimidin-4-yl)oxybenzonitrile
CID 167428860

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-amino-2-hydroxypropan-2-yl)phenyl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile?
The IUPAC name of 4-[4-(1-amino-2-hydroxypropan-2-yl)phenyl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile (CID 167429231) is 4-[4-(1-amino-2-hydroxypropan-2-yl)phenyl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile.
What is the SMILES notation for 4-[4-(1-amino-2-hydroxypropan-2-yl)phenyl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile?
The canonical SMILES for 4-[4-(1-amino-2-hydroxypropan-2-yl)phenyl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile is Cc1nc(Oc2cc(C#N)ccc2-c2ccc(C(C)(O)CN)cc2)cc(N2CCOCC2)n1.
What is the InChIKey of 4-[4-(1-amino-2-hydroxypropan-2-yl)phenyl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile?
The InChIKey is WTFRIKVTWXDSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-17-28-23(30-9-11-32-12-10-30)14-24(29-17)33-22-13-18(15-26)3-8-21(22)19-4-6-20(7-5-19)25(2,31)16-27/h3-8,13-14,31H,9-12,16,27H2,1-2H3.
What are the key properties of 4-[4-(1-amino-2-hydroxypropan-2-yl)phenyl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile?
4-[4-(1-amino-2-hydroxypropan-2-yl)phenyl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile has a molecular weight of 445.52 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-amino-2-hydroxypropan-2-yl)phenyl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile is sourced from PubChem (CID 167429231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).