2-[3-[2-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-oxoethyl]phenyl]-2-methylpropanenitrile

C29H33N5O2 — CID 147723918

IUPAC2-[3-[2-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-oxoethyl]phenyl]-2-methylpropanenitrile
SMILESCCNc1nc(-c2cc(C(=O)Cc3cccc(C(C)(C)C#N)c3)ccc2C)cc(N2CCOCC2)n1
InChIInChI=1S/C29H33N5O2/c1-5-31-28-32-25(18-27(33-28)34-11-13-36-14-12-34)24-17-22(10-9-20(24)2)26(35)16-21-7-6-8-23(15-21)29(3,4)19-30/h6-10,15,17-18H,5,11-14,16H2,1-4H3,(H,31,32,33)
InChIKeyGXCLBFCEZGAWDY-UHFFFAOYSA-N
MW483.62 g/mol
LogP4.95
Rot. Bonds8

About 2-[3-[2-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-oxoethyl]phenyl]-2-methylpropanenitrile

2-[3-[2-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-oxoethyl]phenyl]-2-methylpropanenitrile (PubChem CID 147723918) has the molecular formula C29H33N5O2 and a molecular weight of 483.62 g/mol. Its IUPAC name is 2-[3-[2-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-oxoethyl]phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[3-[2-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-oxoethyl]phenyl]-2-methylpropanenitrile
PubChem CID147723918
Molecular FormulaC29H33N5O2
Molecular Weight483.62 g/mol
Exact Mass483.26
IUPAC Name2-[3-[2-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-oxoethyl]phenyl]-2-methylpropanenitrile
SMILESCCNc1nc(-c2cc(C(=O)Cc3cccc(C(C)(C)C#N)c3)ccc2C)cc(N2CCOCC2)n1
InChIInChI=1S/C29H33N5O2/c1-5-31-28-32-25(18-27(33-28)34-11-13-36-14-12-34)24-17-22(10-9-20(24)2)26(35)16-21-7-6-8-23(15-21)29(3,4)19-30/h6-10,15,17-18H,5,11-14,16H2,1-4H3,(H,31,32,33)
InChIKeyGXCLBFCEZGAWDY-UHFFFAOYSA-N
XLogP4.95
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-oxoethyl]phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[3-[2-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-oxoethyl]phenyl]-2-methylpropanenitrile (CID 147723918) is 2-[3-[2-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-oxoethyl]phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[3-[2-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-oxoethyl]phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[3-[2-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-oxoethyl]phenyl]-2-methylpropanenitrile is CCNc1nc(-c2cc(C(=O)Cc3cccc(C(C)(C)C#N)c3)ccc2C)cc(N2CCOCC2)n1.
What is the InChIKey of 2-[3-[2-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-oxoethyl]phenyl]-2-methylpropanenitrile?
The InChIKey is GXCLBFCEZGAWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O2/c1-5-31-28-32-25(18-27(33-28)34-11-13-36-14-12-34)24-17-22(10-9-20(24)2)26(35)16-21-7-6-8-23(15-21)29(3,4)19-30/h6-10,15,17-18H,5,11-14,16H2,1-4H3,(H,31,32,33).
What are the key properties of 2-[3-[2-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-oxoethyl]phenyl]-2-methylpropanenitrile?
2-[3-[2-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-oxoethyl]phenyl]-2-methylpropanenitrile has a molecular weight of 483.62 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-oxoethyl]phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 147723918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).