5-[6-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C28H32N6O4 — CID 138561995

IUPAC5-[6-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCOc1nc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ncn2)ccc1N1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C28H32N6O4/c1-18-15-34(16-19(2)37-18)24-5-7-26(33-28(24)35-3)32-27-13-23(30-17-31-27)20-4-6-25(21(12-20)14-29)38-22-8-10-36-11-9-22/h4-7,12-13,17-19,22H,8-11,15-16H2,1-3H3,(H,30,31,32,33)/t18-,19+
InChIKeyGDADWAOVOYTQPZ-KDURUIRLSA-N
MW516.60 g/mol
LogP4.33
Rot. Bonds7

About 5-[6-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[6-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 138561995) has the molecular formula C28H32N6O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is 5-[6-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[6-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID138561995
Molecular FormulaC28H32N6O4
Molecular Weight516.60 g/mol
Exact Mass516.25
IUPAC Name5-[6-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCOc1nc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ncn2)ccc1N1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C28H32N6O4/c1-18-15-34(16-19(2)37-18)24-5-7-26(33-28(24)35-3)32-27-13-23(30-17-31-27)20-4-6-25(21(12-20)14-29)38-22-8-10-36-11-9-22/h4-7,12-13,17-19,22H,8-11,15-16H2,1-3H3,(H,30,31,32,33)/t18-,19+
InChIKeyGDADWAOVOYTQPZ-KDURUIRLSA-N
XLogP4.33
TPSA114.65 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[6-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 138561995) is 5-[6-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[6-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[6-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is COc1nc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ncn2)ccc1N1C[C@@H](C)O[C@@H](C)C1.
What is the InChIKey of 5-[6-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is GDADWAOVOYTQPZ-KDURUIRLSA-N. The full InChI is InChI=1S/C28H32N6O4/c1-18-15-34(16-19(2)37-18)24-5-7-26(33-28(24)35-3)32-27-13-23(30-17-31-27)20-4-6-25(21(12-20)14-29)38-22-8-10-36-11-9-22/h4-7,12-13,17-19,22H,8-11,15-16H2,1-3H3,(H,30,31,32,33)/t18-,19+.
What are the key properties of 5-[6-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[6-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 516.60 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 138561995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).