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

C24H31N5O2 — CID 66959351

IUPAC7-[4-(1-ethylpiperidin-4-yl)phenyl]-5-(3-hydroxypropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one
SMILESCCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NCCCO)n3)cc2)CC1
InChIInChI=1S/C24H31N5O2/c1-3-29-12-9-18(10-13-29)17-5-7-19(8-6-17)20-15-21-22(24(31)28(2)16-26-21)23(27-20)25-11-4-14-30/h5-8,15-16,18,30H,3-4,9-14H2,1-2H3,(H,25,27)
InChIKeyXEYICTTZJWDEGR-UHFFFAOYSA-N
MW421.55 g/mol
LogP2.99
Rot. Bonds7

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

7-[4-(1-ethylpiperidin-4-yl)phenyl]-5-(3-hydroxypropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one (PubChem CID 66959351) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 7-[4-(1-ethylpiperidin-4-yl)phenyl]-5-(3-hydroxypropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[4-(1-ethylpiperidin-4-yl)phenyl]-5-(3-hydroxypropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one
PubChem CID66959351
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC Name7-[4-(1-ethylpiperidin-4-yl)phenyl]-5-(3-hydroxypropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one
SMILESCCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NCCCO)n3)cc2)CC1
InChIInChI=1S/C24H31N5O2/c1-3-29-12-9-18(10-13-29)17-5-7-19(8-6-17)20-15-21-22(24(31)28(2)16-26-21)23(27-20)25-11-4-14-30/h5-8,15-16,18,30H,3-4,9-14H2,1-2H3,(H,25,27)
InChIKeyXEYICTTZJWDEGR-UHFFFAOYSA-N
XLogP2.99
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 52.99
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-[4-(1-ethylpiperidin-4-yl)phenyl]-5-(3-hydroxypropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 7-[4-(1-ethylpiperidin-4-yl)phenyl]-5-(3-hydroxypropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one (CID 66959351) is 7-[4-(1-ethylpiperidin-4-yl)phenyl]-5-(3-hydroxypropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-[4-(1-ethylpiperidin-4-yl)phenyl]-5-(3-hydroxypropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 7-[4-(1-ethylpiperidin-4-yl)phenyl]-5-(3-hydroxypropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one is CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NCCCO)n3)cc2)CC1.
What is the InChIKey of 7-[4-(1-ethylpiperidin-4-yl)phenyl]-5-(3-hydroxypropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one?
The InChIKey is XEYICTTZJWDEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2/c1-3-29-12-9-18(10-13-29)17-5-7-19(8-6-17)20-15-21-22(24(31)28(2)16-26-21)23(27-20)25-11-4-14-30/h5-8,15-16,18,30H,3-4,9-14H2,1-2H3,(H,25,27).
What are the key properties of 7-[4-(1-ethylpiperidin-4-yl)phenyl]-5-(3-hydroxypropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one?
7-[4-(1-ethylpiperidin-4-yl)phenyl]-5-(3-hydroxypropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one has a molecular weight of 421.55 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(1-ethylpiperidin-4-yl)phenyl]-5-(3-hydroxypropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 66959351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).