7-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one

C23H28FN5O2 — CID 50924276

IUPAC7-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one
SMILESCOCCNc1nc(-c2ccc(C3CCN(C)CC3)c(F)c2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C23H28FN5O2/c1-28-9-6-15(7-10-28)17-5-4-16(12-18(17)24)19-13-20-21(23(30)29(2)14-26-20)22(27-19)25-8-11-31-3/h4-5,12-15H,6-11H2,1-3H3,(H,25,27)
InChIKeyJFRSBLZKSOEFEA-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.00
Rot. Bonds6

About 7-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one

7-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one (PubChem CID 50924276) has the molecular formula C23H28FN5O2 and a molecular weight of 425.51 g/mol. Its IUPAC name is 7-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one
PubChem CID50924276
Molecular FormulaC23H28FN5O2
Molecular Weight425.51 g/mol
Exact Mass425.22
IUPAC Name7-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one
SMILESCOCCNc1nc(-c2ccc(C3CCN(C)CC3)c(F)c2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C23H28FN5O2/c1-28-9-6-15(7-10-28)17-5-4-16(12-18(17)24)19-13-20-21(23(30)29(2)14-26-20)22(27-19)25-8-11-31-3/h4-5,12-15H,6-11H2,1-3H3,(H,25,27)
InChIKeyJFRSBLZKSOEFEA-UHFFFAOYSA-N
XLogP3.00
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 7-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one (CID 50924276) is 7-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 7-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one is COCCNc1nc(-c2ccc(C3CCN(C)CC3)c(F)c2)cc2ncn(C)c(=O)c12.
What is the InChIKey of 7-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one?
The InChIKey is JFRSBLZKSOEFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O2/c1-28-9-6-15(7-10-28)17-5-4-16(12-18(17)24)19-13-20-21(23(30)29(2)14-26-20)22(27-19)25-8-11-31-3/h4-5,12-15H,6-11H2,1-3H3,(H,25,27).
What are the key properties of 7-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one?
7-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one has a molecular weight of 425.51 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 50924276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).