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

C21H19F2N7O3 — CID 86301793

IUPAC7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrido[4,3-d]pyrimidine-8-carbonitrile
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc(N)c(C#N)c3N(Cc3cnn(C)c3)C2=O)c1F
InChIInChI=1S/C21H19F2N7O3/c1-28-8-11(6-27-28)9-29-18-12(7-26-20(25)13(18)5-24)10-30(21(29)31)19-16(22)14(32-2)4-15(33-3)17(19)23/h4,6-8H,9-10H2,1-3H3,(H2,25,26)
InChIKeyFVXGOKYKUWTBTE-UHFFFAOYSA-N
MW455.43 g/mol
LogP2.71
Rot. Bonds5

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

7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrido[4,3-d]pyrimidine-8-carbonitrile (PubChem CID 86301793) has the molecular formula C21H19F2N7O3 and a molecular weight of 455.43 g/mol. Its IUPAC name is 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrido[4,3-d]pyrimidine-8-carbonitrile.

Molecular Properties

Compound Name7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrido[4,3-d]pyrimidine-8-carbonitrile
PubChem CID86301793
Molecular FormulaC21H19F2N7O3
Molecular Weight455.43 g/mol
Exact Mass455.15
IUPAC Name7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrido[4,3-d]pyrimidine-8-carbonitrile
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc(N)c(C#N)c3N(Cc3cnn(C)c3)C2=O)c1F
InChIInChI=1S/C21H19F2N7O3/c1-28-8-11(6-27-28)9-29-18-12(7-26-20(25)13(18)5-24)10-30(21(29)31)19-16(22)14(32-2)4-15(33-3)17(19)23/h4,6-8H,9-10H2,1-3H3,(H2,25,26)
InChIKeyFVXGOKYKUWTBTE-UHFFFAOYSA-N
XLogP2.71
TPSA122.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrido[4,3-d]pyrimidine-8-carbonitrile?
The IUPAC name of 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrido[4,3-d]pyrimidine-8-carbonitrile (CID 86301793) is 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-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-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrido[4,3-d]pyrimidine-8-carbonitrile?
The canonical SMILES for 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrido[4,3-d]pyrimidine-8-carbonitrile is COc1cc(OC)c(F)c(N2Cc3cnc(N)c(C#N)c3N(Cc3cnn(C)c3)C2=O)c1F.
What is the InChIKey of 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrido[4,3-d]pyrimidine-8-carbonitrile?
The InChIKey is FVXGOKYKUWTBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N7O3/c1-28-8-11(6-27-28)9-29-18-12(7-26-20(25)13(18)5-24)10-30(21(29)31)19-16(22)14(32-2)4-15(33-3)17(19)23/h4,6-8H,9-10H2,1-3H3,(H2,25,26).
What are the key properties of 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrido[4,3-d]pyrimidine-8-carbonitrile?
7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrido[4,3-d]pyrimidine-8-carbonitrile has a molecular weight of 455.43 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrido[4,3-d]pyrimidine-8-carbonitrile is sourced from PubChem (CID 86301793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).