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

C21H22F2N6O4 — CID 86300850

IUPAC7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[1-(2-hydroxyethyl)pyrazol-4-yl]-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc(N)c(-c4cnn(CCO)c4)c3N(C)C2=O)c1F
InChIInChI=1S/C21H22F2N6O4/c1-27-18-12(7-25-20(24)15(18)11-8-26-28(9-11)4-5-30)10-29(21(27)31)19-16(22)13(32-2)6-14(33-3)17(19)23/h6-9,30H,4-5,10H2,1-3H3,(H2,24,25)
InChIKeyWMBAQRVNANHKCB-UHFFFAOYSA-N
MW460.44 g/mol
LogP2.39
Rot. Bonds6

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

7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[1-(2-hydroxyethyl)pyrazol-4-yl]-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one (PubChem CID 86300850) has the molecular formula C21H22F2N6O4 and a molecular weight of 460.44 g/mol. Its IUPAC name is 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[1-(2-hydroxyethyl)pyrazol-4-yl]-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[1-(2-hydroxyethyl)pyrazol-4-yl]-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one
PubChem CID86300850
Molecular FormulaC21H22F2N6O4
Molecular Weight460.44 g/mol
Exact Mass460.17
IUPAC Name7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[1-(2-hydroxyethyl)pyrazol-4-yl]-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc(N)c(-c4cnn(CCO)c4)c3N(C)C2=O)c1F
InChIInChI=1S/C21H22F2N6O4/c1-27-18-12(7-25-20(24)15(18)11-8-26-28(9-11)4-5-30)10-29(21(27)31)19-16(22)13(32-2)6-14(33-3)17(19)23/h6-9,30H,4-5,10H2,1-3H3,(H2,24,25)
InChIKeyWMBAQRVNANHKCB-UHFFFAOYSA-N
XLogP2.39
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 52.39
H-Bond Donors ≤ 52
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)-8-[1-(2-hydroxyethyl)pyrazol-4-yl]-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one?
The IUPAC name of 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[1-(2-hydroxyethyl)pyrazol-4-yl]-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one (CID 86300850) is 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[1-(2-hydroxyethyl)pyrazol-4-yl]-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one.
What is the SMILES notation for 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[1-(2-hydroxyethyl)pyrazol-4-yl]-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one?
The canonical SMILES for 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[1-(2-hydroxyethyl)pyrazol-4-yl]-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one is COc1cc(OC)c(F)c(N2Cc3cnc(N)c(-c4cnn(CCO)c4)c3N(C)C2=O)c1F.
What is the InChIKey of 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[1-(2-hydroxyethyl)pyrazol-4-yl]-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one?
The InChIKey is WMBAQRVNANHKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N6O4/c1-27-18-12(7-25-20(24)15(18)11-8-26-28(9-11)4-5-30)10-29(21(27)31)19-16(22)13(32-2)6-14(33-3)17(19)23/h6-9,30H,4-5,10H2,1-3H3,(H2,24,25).
What are the key properties of 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[1-(2-hydroxyethyl)pyrazol-4-yl]-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one?
7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[1-(2-hydroxyethyl)pyrazol-4-yl]-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one has a molecular weight of 460.44 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 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)-8-[1-(2-hydroxyethyl)pyrazol-4-yl]-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one is sourced from PubChem (CID 86300850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).