7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(2-fluorophenyl)-2-oxo-4H-pyrido[4,3-d]pyrimidine-8-carbonitrile

C22H16F3N5O3 — CID 86301950

IUPAC7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(2-fluorophenyl)-2-oxo-4H-pyrido[4,3-d]pyrimidine-8-carbonitrile
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc(N)c(C#N)c3N(c3ccccc3F)C2=O)c1F
InChIInChI=1S/C22H16F3N5O3/c1-32-15-7-16(33-2)18(25)20(17(15)24)29-10-11-9-28-21(27)12(8-26)19(11)30(22(29)31)14-6-4-3-5-13(14)23/h3-7,9H,10H2,1-2H3,(H2,27,28)
InChIKeyMIAXKQPVRWDVFI-UHFFFAOYSA-N
MW455.40 g/mol
LogP4.25
Rot. Bonds4

About 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(2-fluorophenyl)-2-oxo-4H-pyrido[4,3-d]pyrimidine-8-carbonitrile

7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(2-fluorophenyl)-2-oxo-4H-pyrido[4,3-d]pyrimidine-8-carbonitrile (PubChem CID 86301950) has the molecular formula C22H16F3N5O3 and a molecular weight of 455.40 g/mol. Its IUPAC name is 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(2-fluorophenyl)-2-oxo-4H-pyrido[4,3-d]pyrimidine-8-carbonitrile.

Molecular Properties

Compound Name7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(2-fluorophenyl)-2-oxo-4H-pyrido[4,3-d]pyrimidine-8-carbonitrile
PubChem CID86301950
Molecular FormulaC22H16F3N5O3
Molecular Weight455.40 g/mol
Exact Mass455.12
IUPAC Name7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(2-fluorophenyl)-2-oxo-4H-pyrido[4,3-d]pyrimidine-8-carbonitrile
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc(N)c(C#N)c3N(c3ccccc3F)C2=O)c1F
InChIInChI=1S/C22H16F3N5O3/c1-32-15-7-16(33-2)18(25)20(17(15)24)29-10-11-9-28-21(27)12(8-26)19(11)30(22(29)31)14-6-4-3-5-13(14)23/h3-7,9H,10H2,1-2H3,(H2,27,28)
InChIKeyMIAXKQPVRWDVFI-UHFFFAOYSA-N
XLogP4.25
TPSA104.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.40
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(2-fluorophenyl)-2-oxo-4H-pyrido[4,3-d]pyrimidine-8-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(2-fluorophenyl)-2-oxo-4H-pyrido[4,3-d]pyrimidine-8-carbonitrile?
The IUPAC name of 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(2-fluorophenyl)-2-oxo-4H-pyrido[4,3-d]pyrimidine-8-carbonitrile (CID 86301950) is 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(2-fluorophenyl)-2-oxo-4H-pyrido[4,3-d]pyrimidine-8-carbonitrile.
What is the SMILES notation for 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(2-fluorophenyl)-2-oxo-4H-pyrido[4,3-d]pyrimidine-8-carbonitrile?
The canonical SMILES for 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(2-fluorophenyl)-2-oxo-4H-pyrido[4,3-d]pyrimidine-8-carbonitrile is COc1cc(OC)c(F)c(N2Cc3cnc(N)c(C#N)c3N(c3ccccc3F)C2=O)c1F.
What is the InChIKey of 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(2-fluorophenyl)-2-oxo-4H-pyrido[4,3-d]pyrimidine-8-carbonitrile?
The InChIKey is MIAXKQPVRWDVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O3/c1-32-15-7-16(33-2)18(25)20(17(15)24)29-10-11-9-28-21(27)12(8-26)19(11)30(22(29)31)14-6-4-3-5-13(14)23/h3-7,9H,10H2,1-2H3,(H2,27,28).
What are the key properties of 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(2-fluorophenyl)-2-oxo-4H-pyrido[4,3-d]pyrimidine-8-carbonitrile?
7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(2-fluorophenyl)-2-oxo-4H-pyrido[4,3-d]pyrimidine-8-carbonitrile has a molecular weight of 455.40 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(2-fluorophenyl)-2-oxo-4H-pyrido[4,3-d]pyrimidine-8-carbonitrile is sourced from PubChem (CID 86301950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).