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

C23H28FN5O2 — CID 66959345

IUPAC7-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-(3-hydroxypropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one
SMILESCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NCCCO)n3)cc2F)CC1
InChIInChI=1S/C23H28FN5O2/c1-28-9-6-15(7-10-28)17-5-4-16(12-18(17)24)19-13-20-21(23(31)29(2)14-26-20)22(27-19)25-8-3-11-30/h4-5,12-15,30H,3,6-11H2,1-2H3,(H,25,27)
InChIKeyIAHOCGNSUWTMLZ-UHFFFAOYSA-N
MW425.51 g/mol
LogP2.74
Rot. Bonds6

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

7-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-(3-hydroxypropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one (PubChem CID 66959345) 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-(3-hydroxypropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-(3-hydroxypropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one
PubChem CID66959345
Molecular FormulaC23H28FN5O2
Molecular Weight425.51 g/mol
Exact Mass425.22
IUPAC Name7-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-(3-hydroxypropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one
SMILESCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NCCCO)n3)cc2F)CC1
InChIInChI=1S/C23H28FN5O2/c1-28-9-6-15(7-10-28)17-5-4-16(12-18(17)24)19-13-20-21(23(31)29(2)14-26-20)22(27-19)25-8-3-11-30/h4-5,12-15,30H,3,6-11H2,1-2H3,(H,25,27)
InChIKeyIAHOCGNSUWTMLZ-UHFFFAOYSA-N
XLogP2.74
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.74
H-Bond Donors ≤ 52
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-(3-hydroxypropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 7-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-(3-hydroxypropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one (CID 66959345) is 7-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-(3-hydroxypropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-(3-hydroxypropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 7-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-(3-hydroxypropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one is CN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NCCCO)n3)cc2F)CC1.
What is the InChIKey of 7-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-(3-hydroxypropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one?
The InChIKey is IAHOCGNSUWTMLZ-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(31)29(2)14-26-20)22(27-19)25-8-3-11-30/h4-5,12-15,30H,3,6-11H2,1-2H3,(H,25,27).
What are the key properties of 7-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-(3-hydroxypropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one?
7-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-(3-hydroxypropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one has a molecular weight of 425.51 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 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-(3-hydroxypropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 66959345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).