7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-8-pyridin-4-yl-4H-pyrido[4,3-d]pyrimidin-2-one

C21H19F2N5O3 — CID 86300999

IUPAC7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-8-pyridin-4-yl-4H-pyrido[4,3-d]pyrimidin-2-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc(N)c(-c4ccncc4)c3N(C)C2=O)c1F
InChIInChI=1S/C21H19F2N5O3/c1-27-18-12(9-26-20(24)15(18)11-4-6-25-7-5-11)10-28(21(27)29)19-16(22)13(30-2)8-14(31-3)17(19)23/h4-9H,10H2,1-3H3,(H2,24,26)
InChIKeyQSTJOTIIUALGOO-UHFFFAOYSA-N
MW427.41 g/mol
LogP3.60
Rot. Bonds4

About 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-8-pyridin-4-yl-4H-pyrido[4,3-d]pyrimidin-2-one

7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-8-pyridin-4-yl-4H-pyrido[4,3-d]pyrimidin-2-one (PubChem CID 86300999) has the molecular formula C21H19F2N5O3 and a molecular weight of 427.41 g/mol. Its IUPAC name is 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-8-pyridin-4-yl-4H-pyrido[4,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-8-pyridin-4-yl-4H-pyrido[4,3-d]pyrimidin-2-one
PubChem CID86300999
Molecular FormulaC21H19F2N5O3
Molecular Weight427.41 g/mol
Exact Mass427.15
IUPAC Name7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-8-pyridin-4-yl-4H-pyrido[4,3-d]pyrimidin-2-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc(N)c(-c4ccncc4)c3N(C)C2=O)c1F
InChIInChI=1S/C21H19F2N5O3/c1-27-18-12(9-26-20(24)15(18)11-4-6-25-7-5-11)10-28(21(27)29)19-16(22)13(30-2)8-14(31-3)17(19)23/h4-9H,10H2,1-3H3,(H2,24,26)
InChIKeyQSTJOTIIUALGOO-UHFFFAOYSA-N
XLogP3.60
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-8-pyridin-4-yl-4H-pyrido[4,3-d]pyrimidin-2-one?
The IUPAC name of 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-8-pyridin-4-yl-4H-pyrido[4,3-d]pyrimidin-2-one (CID 86300999) is 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-8-pyridin-4-yl-4H-pyrido[4,3-d]pyrimidin-2-one.
What is the SMILES notation for 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-8-pyridin-4-yl-4H-pyrido[4,3-d]pyrimidin-2-one?
The canonical SMILES for 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-8-pyridin-4-yl-4H-pyrido[4,3-d]pyrimidin-2-one is COc1cc(OC)c(F)c(N2Cc3cnc(N)c(-c4ccncc4)c3N(C)C2=O)c1F.
What is the InChIKey of 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-8-pyridin-4-yl-4H-pyrido[4,3-d]pyrimidin-2-one?
The InChIKey is QSTJOTIIUALGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N5O3/c1-27-18-12(9-26-20(24)15(18)11-4-6-25-7-5-11)10-28(21(27)29)19-16(22)13(30-2)8-14(31-3)17(19)23/h4-9H,10H2,1-3H3,(H2,24,26).
What are the key properties of 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-8-pyridin-4-yl-4H-pyrido[4,3-d]pyrimidin-2-one?
7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-8-pyridin-4-yl-4H-pyrido[4,3-d]pyrimidin-2-one has a molecular weight of 427.41 g/mol, XLogP of 3.60, 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-methyl-8-pyridin-4-yl-4H-pyrido[4,3-d]pyrimidin-2-one is sourced from PubChem (CID 86300999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).