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

C29H29ClFN7O2 — CID 123699490

IUPAC4-[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
SMILESCOc1nc(N(C)C)ncc1-c1cc2c(n1C(C)C)C(c1ccc(C#N)c(F)c1)N(C1=CC(Cl)=CN(C)C1)C2=O
InChIInChI=1S/C29H29ClFN7O2/c1-16(2)37-24(22-13-33-29(35(3)4)34-27(22)40-6)11-21-26(37)25(17-7-8-18(12-32)23(31)9-17)38(28(21)39)20-10-19(30)14-36(5)15-20/h7-11,13-14,16,25H,15H2,1-6H3
InChIKeyZQFVRNQAJFKMME-UHFFFAOYSA-N
MW562.05 g/mol
LogP5.07
Rot. Bonds6

About 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

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 (PubChem CID 123699490) has the molecular formula C29H29ClFN7O2 and a molecular weight of 562.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID123699490
Molecular FormulaC29H29ClFN7O2
Molecular Weight562.05 g/mol
Exact Mass561.21
IUPAC Name4-[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
SMILESCOc1nc(N(C)C)ncc1-c1cc2c(n1C(C)C)C(c1ccc(C#N)c(F)c1)N(C1=CC(Cl)=CN(C)C1)C2=O
InChIInChI=1S/C29H29ClFN7O2/c1-16(2)37-24(22-13-33-29(35(3)4)34-27(22)40-6)11-21-26(37)25(17-7-8-18(12-32)23(31)9-17)38(28(21)39)20-10-19(30)14-36(5)15-20/h7-11,13-14,16,25H,15H2,1-6H3
InChIKeyZQFVRNQAJFKMME-UHFFFAOYSA-N
XLogP5.07
TPSA90.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.05
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

4-[5-(5-chloro-2-oxo-1H-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 90015755
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
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
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
5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-6-(4-chlorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrole-3-carbonitrile
CID 90058253
5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 71679931
6-(4-chloro-3-fluorophenyl)-1-(3-chloro-6-oxo-3H-pyridin-5-yl)-8-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-7-propan-2-yl-3,6-dihydropurin-2-one
CID 129012625
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-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]-2-fluorobenzonitrile
CID 86703153
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
5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-6-(4-chloro-2-methylphenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
CID 90058440
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1nc(N(C)C)ncc1-c1cc2c(n1C(C)C)C(c1ccc(C#N)c(F)c1)N(C1=CC(Cl)=CN(C)C1)C2=O.
What is the InChIKey of 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?
The InChIKey is ZQFVRNQAJFKMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN7O2/c1-16(2)37-24(22-13-33-29(35(3)4)34-27(22)40-6)11-21-26(37)25(17-7-8-18(12-32)23(31)9-17)38(28(21)39)20-10-19(30)14-36(5)15-20/h7-11,13-14,16,25H,15H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 562.05 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123699490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).