2-[4-[hydroxy-[3-[2-(2-hydroxypropan-2-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylanilino]methyl]-2-pyridinyl]-2-methylpropanenitrile

C28H34N6O3 — CID 130425613

IUPAC2-[4-[hydroxy-[3-[2-(2-hydroxypropan-2-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylanilino]methyl]-2-pyridinyl]-2-methylpropanenitrile
SMILESCc1ccc(NC(O)c2ccnc(C(C)(C)C#N)c2)cc1-c1cc(N2CCOCC2)nc(C(C)(C)O)n1
InChIInChI=1S/C28H34N6O3/c1-18-6-7-20(31-25(35)19-8-9-30-23(14-19)27(2,3)17-29)15-21(18)22-16-24(34-10-12-37-13-11-34)33-26(32-22)28(4,5)36/h6-9,14-16,25,31,35-36H,10-13H2,1-5H3
InChIKeyGTHCJHTWTLBJFS-UHFFFAOYSA-N
MW502.62 g/mol
LogP3.82
Rot. Bonds7

About 2-[4-[hydroxy-[3-[2-(2-hydroxypropan-2-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylanilino]methyl]-2-pyridinyl]-2-methylpropanenitrile

2-[4-[hydroxy-[3-[2-(2-hydroxypropan-2-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylanilino]methyl]-2-pyridinyl]-2-methylpropanenitrile (PubChem CID 130425613) has the molecular formula C28H34N6O3 and a molecular weight of 502.62 g/mol. Its IUPAC name is 2-[4-[hydroxy-[3-[2-(2-hydroxypropan-2-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylanilino]methyl]-2-pyridinyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[hydroxy-[3-[2-(2-hydroxypropan-2-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylanilino]methyl]-2-pyridinyl]-2-methylpropanenitrile
PubChem CID130425613
Molecular FormulaC28H34N6O3
Molecular Weight502.62 g/mol
Exact Mass502.27
IUPAC Name2-[4-[hydroxy-[3-[2-(2-hydroxypropan-2-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylanilino]methyl]-2-pyridinyl]-2-methylpropanenitrile
SMILESCc1ccc(NC(O)c2ccnc(C(C)(C)C#N)c2)cc1-c1cc(N2CCOCC2)nc(C(C)(C)O)n1
InChIInChI=1S/C28H34N6O3/c1-18-6-7-20(31-25(35)19-8-9-30-23(14-19)27(2,3)17-29)15-21(18)22-16-24(34-10-12-37-13-11-34)33-26(32-22)28(4,5)36/h6-9,14-16,25,31,35-36H,10-13H2,1-5H3
InChIKeyGTHCJHTWTLBJFS-UHFFFAOYSA-N
XLogP3.82
TPSA127.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[4-[5-[[[2-(1,1-difluoroethyl)-4-pyridinyl]-hydroxymethyl]amino]-2-methylphenyl]-6-morpholin-4-ylpyrimidin-2-yl]azetidin-3-ol
CID 123762481
2-(2-cyanopropan-2-yl)-N-[3-[2-[[(2S)-2-hydroxypropyl]amino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide
CID 90462501
2-(2-cyanopropan-2-yl)-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide
CID 90463027
N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-(2-hydroxypropan-2-yl)pyridine-4-carboxamide
CID 90461015
6-(2-cyanopropan-2-yl)-N-[4-methyl-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]pyridazine-4-carboxamide
CID 163513744
N-[4-methyl-3-[2-morpholin-4-yl-6-[(3S)-4,4,4-trifluoro-3-hydroxybut-1-ynyl]-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;sulfane
CID 165107587
2-methyl-2-[4-[1-[4-methyl-3-[6-(oxan-4-ylmethyl)pyridazin-3-yl]anilino]ethenyl]-2-pyridinyl]propanenitrile
CID 134379578
2-(2-cyanopropan-2-yl)-N-[5-(5-methoxy-6-morpholin-4-ylpyrazin-2-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide
CID 90461314
[3-(difluoromethyl)phenyl]-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylanilino]methanol
CID 138714541
N-[3-[2-[(2R)-2-(acetamidomethyl)morpholin-4-yl]-4-pyridinyl]-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide
CID 86297475
N-[3-(2-chloropyrimidin-4-yl)-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide
CID 169024706
5-[5-[1-amino-4-hydroxy-4-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]butyl]-2-methyl-3-pyridinyl]-2-morpholin-4-ylpyridine-3-carbonitrile
CID 155216190

Frequently Asked Questions

What is the IUPAC name of 2-[4-[hydroxy-[3-[2-(2-hydroxypropan-2-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylanilino]methyl]-2-pyridinyl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[hydroxy-[3-[2-(2-hydroxypropan-2-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylanilino]methyl]-2-pyridinyl]-2-methylpropanenitrile (CID 130425613) is 2-[4-[hydroxy-[3-[2-(2-hydroxypropan-2-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylanilino]methyl]-2-pyridinyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[hydroxy-[3-[2-(2-hydroxypropan-2-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylanilino]methyl]-2-pyridinyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[hydroxy-[3-[2-(2-hydroxypropan-2-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylanilino]methyl]-2-pyridinyl]-2-methylpropanenitrile is Cc1ccc(NC(O)c2ccnc(C(C)(C)C#N)c2)cc1-c1cc(N2CCOCC2)nc(C(C)(C)O)n1.
What is the InChIKey of 2-[4-[hydroxy-[3-[2-(2-hydroxypropan-2-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylanilino]methyl]-2-pyridinyl]-2-methylpropanenitrile?
The InChIKey is GTHCJHTWTLBJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O3/c1-18-6-7-20(31-25(35)19-8-9-30-23(14-19)27(2,3)17-29)15-21(18)22-16-24(34-10-12-37-13-11-34)33-26(32-22)28(4,5)36/h6-9,14-16,25,31,35-36H,10-13H2,1-5H3.
What are the key properties of 2-[4-[hydroxy-[3-[2-(2-hydroxypropan-2-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylanilino]methyl]-2-pyridinyl]-2-methylpropanenitrile?
2-[4-[hydroxy-[3-[2-(2-hydroxypropan-2-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylanilino]methyl]-2-pyridinyl]-2-methylpropanenitrile has a molecular weight of 502.62 g/mol, XLogP of 3.82, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[hydroxy-[3-[2-(2-hydroxypropan-2-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylanilino]methyl]-2-pyridinyl]-2-methylpropanenitrile is sourced from PubChem (CID 130425613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).