2-methyl-2-[4-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]phenyl]propanenitrile

C21H23N5O — CID 50923422

IUPAC2-methyl-2-[4-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]phenyl]propanenitrile
SMILESCC(C)Nc1nc(-c2ccc(C(C)(C)C#N)cc2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C21H23N5O/c1-13(2)24-19-18-17(23-12-26(5)20(18)27)10-16(25-19)14-6-8-15(9-7-14)21(3,4)11-22/h6-10,12-13H,1-5H3,(H,24,25)
InChIKeyCRTWVDCOUCGBAY-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.62
Rot. Bonds4

About 2-methyl-2-[4-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]phenyl]propanenitrile

2-methyl-2-[4-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]phenyl]propanenitrile (PubChem CID 50923422) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is 2-methyl-2-[4-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]phenyl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[4-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]phenyl]propanenitrile
PubChem CID50923422
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name2-methyl-2-[4-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]phenyl]propanenitrile
SMILESCC(C)Nc1nc(-c2ccc(C(C)(C)C#N)cc2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C21H23N5O/c1-13(2)24-19-18-17(23-12-26(5)20(18)27)10-16(25-19)14-6-8-15(9-7-14)21(3,4)11-22/h6-10,12-13H,1-5H3,(H,24,25)
InChIKeyCRTWVDCOUCGBAY-UHFFFAOYSA-N
XLogP3.62
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]phenyl]propanenitrile?
The IUPAC name of 2-methyl-2-[4-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]phenyl]propanenitrile (CID 50923422) is 2-methyl-2-[4-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]phenyl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[4-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]phenyl]propanenitrile?
The canonical SMILES for 2-methyl-2-[4-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]phenyl]propanenitrile is CC(C)Nc1nc(-c2ccc(C(C)(C)C#N)cc2)cc2ncn(C)c(=O)c12.
What is the InChIKey of 2-methyl-2-[4-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]phenyl]propanenitrile?
The InChIKey is CRTWVDCOUCGBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O/c1-13(2)24-19-18-17(23-12-26(5)20(18)27)10-16(25-19)14-6-8-15(9-7-14)21(3,4)11-22/h6-10,12-13H,1-5H3,(H,24,25).
What are the key properties of 2-methyl-2-[4-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]phenyl]propanenitrile?
2-methyl-2-[4-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]phenyl]propanenitrile has a molecular weight of 361.45 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]phenyl]propanenitrile is sourced from PubChem (CID 50923422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).