4-[2-(2,4-dimethoxypyrimidin-5-yl)-5-(oxan-4-yl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile

C27H29N5O4 — CID 86703209

IUPAC4-[2-(2,4-dimethoxypyrimidin-5-yl)-5-(oxan-4-yl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile
SMILESCOc1ncc(-c2cc3c(n2C(C)C)C(c2ccc(C#N)cc2)N(C2CCOCC2)C3=O)c(OC)n1
InChIInChI=1S/C27H29N5O4/c1-16(2)31-22(21-15-29-27(35-4)30-25(21)34-3)13-20-24(31)23(18-7-5-17(14-28)6-8-18)32(26(20)33)19-9-11-36-12-10-19/h5-8,13,15-16,19,23H,9-12H2,1-4H3
InChIKeyJIASIEBVVKDQSA-UHFFFAOYSA-N
MW487.56 g/mol
LogP4.14
Rot. Bonds6

About 4-[2-(2,4-dimethoxypyrimidin-5-yl)-5-(oxan-4-yl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile

4-[2-(2,4-dimethoxypyrimidin-5-yl)-5-(oxan-4-yl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile (PubChem CID 86703209) has the molecular formula C27H29N5O4 and a molecular weight of 487.56 g/mol. Its IUPAC name is 4-[2-(2,4-dimethoxypyrimidin-5-yl)-5-(oxan-4-yl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(2,4-dimethoxypyrimidin-5-yl)-5-(oxan-4-yl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile
PubChem CID86703209
Molecular FormulaC27H29N5O4
Molecular Weight487.56 g/mol
Exact Mass487.22
IUPAC Name4-[2-(2,4-dimethoxypyrimidin-5-yl)-5-(oxan-4-yl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile
SMILESCOc1ncc(-c2cc3c(n2C(C)C)C(c2ccc(C#N)cc2)N(C2CCOCC2)C3=O)c(OC)n1
InChIInChI=1S/C27H29N5O4/c1-16(2)31-22(21-15-29-27(35-4)30-25(21)34-3)13-20-24(31)23(18-7-5-17(14-28)6-8-18)32(26(20)33)19-9-11-36-12-10-19/h5-8,13,15-16,19,23H,9-12H2,1-4H3
InChIKeyJIASIEBVVKDQSA-UHFFFAOYSA-N
XLogP4.14
TPSA102.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[2-(2,4-dimethoxypyrimidin-5-yl)-5-(oxan-4-yl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,4-dimethoxypyrimidin-5-yl)-5-(4-hydroxycyclohexyl)-6-phenyl-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
CID 123592102
4-[5-(5-chloro-2-methoxy-3-pyridinyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile
CID 86703230
4-[5-(5-chloro-2-methylphenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile
CID 90058290
2-bromo-6-(4-chlorophenyl)-5-(oxan-4-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
CID 86703173
4-[5-(3-chloro-2-fluorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile
CID 71678096
(6S)-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-6-(4-chloro-2-methylphenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
CID 90016040
5-(3-chloro-6-oxocyclohexa-1,3-dien-1-yl)-6-(4-chlorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
CID 160701490
5-(5-chloro-6-oxo-1H-pyridin-3-yl)-6-(4-chlorophenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
CID 90016580
4-[2-bromo-5-(2,5-dimethylpyrazol-3-yl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile
CID 86703146
4-[5-(5-chloro-1-methyl-2H-pyridin-3-yl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]-2-fluorobenzonitrile
CID 123699490
4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(1,5-dimethyl-2-oxo-3-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 86767050
2-bromo-6-(4-chloro-2-methylphenyl)-5-(oxan-4-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
CID 86703183

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-dimethoxypyrimidin-5-yl)-5-(oxan-4-yl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile?
The IUPAC name of 4-[2-(2,4-dimethoxypyrimidin-5-yl)-5-(oxan-4-yl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile (CID 86703209) is 4-[2-(2,4-dimethoxypyrimidin-5-yl)-5-(oxan-4-yl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile.
What is the SMILES notation for 4-[2-(2,4-dimethoxypyrimidin-5-yl)-5-(oxan-4-yl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile?
The canonical SMILES for 4-[2-(2,4-dimethoxypyrimidin-5-yl)-5-(oxan-4-yl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile is COc1ncc(-c2cc3c(n2C(C)C)C(c2ccc(C#N)cc2)N(C2CCOCC2)C3=O)c(OC)n1.
What is the InChIKey of 4-[2-(2,4-dimethoxypyrimidin-5-yl)-5-(oxan-4-yl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile?
The InChIKey is JIASIEBVVKDQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4/c1-16(2)31-22(21-15-29-27(35-4)30-25(21)34-3)13-20-24(31)23(18-7-5-17(14-28)6-8-18)32(26(20)33)19-9-11-36-12-10-19/h5-8,13,15-16,19,23H,9-12H2,1-4H3.
What are the key properties of 4-[2-(2,4-dimethoxypyrimidin-5-yl)-5-(oxan-4-yl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile?
4-[2-(2,4-dimethoxypyrimidin-5-yl)-5-(oxan-4-yl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile has a molecular weight of 487.56 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-dimethoxypyrimidin-5-yl)-5-(oxan-4-yl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile is sourced from PubChem (CID 86703209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).