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

C24H27F2N7O3 — CID 86300851

IUPAC7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-8-(1-piperidin-4-ylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc(N)c(-c4cnn(C5CCNCC5)c4)c3N(C)C2=O)c1F
InChIInChI=1S/C24H27F2N7O3/c1-31-21-14(11-32(24(31)34)22-19(25)16(35-2)8-17(36-3)20(22)26)9-29-23(27)18(21)13-10-30-33(12-13)15-4-6-28-7-5-15/h8-10,12,15,28H,4-7,11H2,1-3H3,(H2,27,29)
InChIKeyBMLFFNDARUKPKT-UHFFFAOYSA-N
MW499.52 g/mol
LogP3.32
Rot. Bonds5

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

7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-8-(1-piperidin-4-ylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one (PubChem CID 86300851) has the molecular formula C24H27F2N7O3 and a molecular weight of 499.52 g/mol. Its IUPAC name is 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-8-(1-piperidin-4-ylpyrazol-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-(1-piperidin-4-ylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one
PubChem CID86300851
Molecular FormulaC24H27F2N7O3
Molecular Weight499.52 g/mol
Exact Mass499.21
IUPAC Name7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-8-(1-piperidin-4-ylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc(N)c(-c4cnn(C5CCNCC5)c4)c3N(C)C2=O)c1F
InChIInChI=1S/C24H27F2N7O3/c1-31-21-14(11-32(24(31)34)22-19(25)16(35-2)8-17(36-3)20(22)26)9-29-23(27)18(21)13-10-30-33(12-13)15-4-6-28-7-5-15/h8-10,12,15,28H,4-7,11H2,1-3H3,(H2,27,29)
InChIKeyBMLFFNDARUKPKT-UHFFFAOYSA-N
XLogP3.32
TPSA110.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 53.32
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)-1-methyl-8-(1-piperidin-4-ylpyrazol-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-(1-piperidin-4-ylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one (CID 86300851) is 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-8-(1-piperidin-4-ylpyrazol-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-(1-piperidin-4-ylpyrazol-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-(1-piperidin-4-ylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one is COc1cc(OC)c(F)c(N2Cc3cnc(N)c(-c4cnn(C5CCNCC5)c4)c3N(C)C2=O)c1F.
What is the InChIKey of 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-8-(1-piperidin-4-ylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one?
The InChIKey is BMLFFNDARUKPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N7O3/c1-31-21-14(11-32(24(31)34)22-19(25)16(35-2)8-17(36-3)20(22)26)9-29-23(27)18(21)13-10-30-33(12-13)15-4-6-28-7-5-15/h8-10,12,15,28H,4-7,11H2,1-3H3,(H2,27,29).
What are the key properties of 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-8-(1-piperidin-4-ylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one?
7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-8-(1-piperidin-4-ylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one has a molecular weight of 499.52 g/mol, XLogP of 3.32, 5 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)-1-methyl-8-(1-piperidin-4-ylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one is sourced from PubChem (CID 86300851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).