4-[(3-cyclopropyl-8-methyl-2,4,7-trioxo-1-phenylpyrido[2,3-d]pyrimidin-5-yl)amino]benzonitrile

C24H19N5O3 — CID 59717327

IUPAC4-[(3-cyclopropyl-8-methyl-2,4,7-trioxo-1-phenylpyrido[2,3-d]pyrimidin-5-yl)amino]benzonitrile
SMILESCn1c(=O)cc(Nc2ccc(C#N)cc2)c2c(=O)n(C3CC3)c(=O)n(-c3ccccc3)c21
InChIInChI=1S/C24H19N5O3/c1-27-20(30)13-19(26-16-9-7-15(14-25)8-10-16)21-22(27)28(17-5-3-2-4-6-17)24(32)29(23(21)31)18-11-12-18/h2-10,13,18,26H,11-12H2,1H3
InChIKeyPBBVUKVKMGQWHB-UHFFFAOYSA-N
MW425.45 g/mol
LogP2.80
Rot. Bonds4

About 4-[(3-cyclopropyl-8-methyl-2,4,7-trioxo-1-phenylpyrido[2,3-d]pyrimidin-5-yl)amino]benzonitrile

4-[(3-cyclopropyl-8-methyl-2,4,7-trioxo-1-phenylpyrido[2,3-d]pyrimidin-5-yl)amino]benzonitrile (PubChem CID 59717327) has the molecular formula C24H19N5O3 and a molecular weight of 425.45 g/mol. Its IUPAC name is 4-[(3-cyclopropyl-8-methyl-2,4,7-trioxo-1-phenylpyrido[2,3-d]pyrimidin-5-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-[(3-cyclopropyl-8-methyl-2,4,7-trioxo-1-phenylpyrido[2,3-d]pyrimidin-5-yl)amino]benzonitrile
PubChem CID59717327
Molecular FormulaC24H19N5O3
Molecular Weight425.45 g/mol
Exact Mass425.15
IUPAC Name4-[(3-cyclopropyl-8-methyl-2,4,7-trioxo-1-phenylpyrido[2,3-d]pyrimidin-5-yl)amino]benzonitrile
SMILESCn1c(=O)cc(Nc2ccc(C#N)cc2)c2c(=O)n(C3CC3)c(=O)n(-c3ccccc3)c21
InChIInChI=1S/C24H19N5O3/c1-27-20(30)13-19(26-16-9-7-15(14-25)8-10-16)21-22(27)28(17-5-3-2-4-6-17)24(32)29(23(21)31)18-11-12-18/h2-10,13,18,26H,11-12H2,1H3
InChIKeyPBBVUKVKMGQWHB-UHFFFAOYSA-N
XLogP2.80
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyclopropyl-8-methyl-2,4,7-trioxo-1-phenylpyrido[2,3-d]pyrimidin-5-yl)amino]benzonitrile?
The IUPAC name of 4-[(3-cyclopropyl-8-methyl-2,4,7-trioxo-1-phenylpyrido[2,3-d]pyrimidin-5-yl)amino]benzonitrile (CID 59717327) is 4-[(3-cyclopropyl-8-methyl-2,4,7-trioxo-1-phenylpyrido[2,3-d]pyrimidin-5-yl)amino]benzonitrile.
What is the SMILES notation for 4-[(3-cyclopropyl-8-methyl-2,4,7-trioxo-1-phenylpyrido[2,3-d]pyrimidin-5-yl)amino]benzonitrile?
The canonical SMILES for 4-[(3-cyclopropyl-8-methyl-2,4,7-trioxo-1-phenylpyrido[2,3-d]pyrimidin-5-yl)amino]benzonitrile is Cn1c(=O)cc(Nc2ccc(C#N)cc2)c2c(=O)n(C3CC3)c(=O)n(-c3ccccc3)c21.
What is the InChIKey of 4-[(3-cyclopropyl-8-methyl-2,4,7-trioxo-1-phenylpyrido[2,3-d]pyrimidin-5-yl)amino]benzonitrile?
The InChIKey is PBBVUKVKMGQWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O3/c1-27-20(30)13-19(26-16-9-7-15(14-25)8-10-16)21-22(27)28(17-5-3-2-4-6-17)24(32)29(23(21)31)18-11-12-18/h2-10,13,18,26H,11-12H2,1H3.
What are the key properties of 4-[(3-cyclopropyl-8-methyl-2,4,7-trioxo-1-phenylpyrido[2,3-d]pyrimidin-5-yl)amino]benzonitrile?
4-[(3-cyclopropyl-8-methyl-2,4,7-trioxo-1-phenylpyrido[2,3-d]pyrimidin-5-yl)amino]benzonitrile has a molecular weight of 425.45 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyclopropyl-8-methyl-2,4,7-trioxo-1-phenylpyrido[2,3-d]pyrimidin-5-yl)amino]benzonitrile is sourced from PubChem (CID 59717327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).