5-(3-hydroxypropylamino)-3-methyl-7-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one

C21H23N5O3 — CID 50924118

IUPAC5-(3-hydroxypropylamino)-3-methyl-7-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one
SMILESCn1cnc2cc(-c3ccc(N4CCCC4=O)cc3)nc(NCCCO)c2c1=O
InChIInChI=1S/C21H23N5O3/c1-25-13-23-17-12-16(24-20(19(17)21(25)29)22-9-3-11-27)14-5-7-15(8-6-14)26-10-2-4-18(26)28/h5-8,12-13,27H,2-4,9-11H2,1H3,(H,22,24)
InChIKeyXRPABNFFFVHBPW-UHFFFAOYSA-N
MW393.45 g/mol
LogP1.92
Rot. Bonds6

About 5-(3-hydroxypropylamino)-3-methyl-7-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one

5-(3-hydroxypropylamino)-3-methyl-7-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one (PubChem CID 50924118) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 5-(3-hydroxypropylamino)-3-methyl-7-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(3-hydroxypropylamino)-3-methyl-7-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one
PubChem CID50924118
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name5-(3-hydroxypropylamino)-3-methyl-7-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one
SMILESCn1cnc2cc(-c3ccc(N4CCCC4=O)cc3)nc(NCCCO)c2c1=O
InChIInChI=1S/C21H23N5O3/c1-25-13-23-17-12-16(24-20(19(17)21(25)29)22-9-3-11-27)14-5-7-15(8-6-14)26-10-2-4-18(26)28/h5-8,12-13,27H,2-4,9-11H2,1H3,(H,22,24)
InChIKeyXRPABNFFFVHBPW-UHFFFAOYSA-N
XLogP1.92
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 51.92
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 5-(3-hydroxypropylamino)-3-methyl-7-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 5-(3-hydroxypropylamino)-3-methyl-7-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one (CID 50924118) is 5-(3-hydroxypropylamino)-3-methyl-7-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(3-hydroxypropylamino)-3-methyl-7-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(3-hydroxypropylamino)-3-methyl-7-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one is Cn1cnc2cc(-c3ccc(N4CCCC4=O)cc3)nc(NCCCO)c2c1=O.
What is the InChIKey of 5-(3-hydroxypropylamino)-3-methyl-7-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is XRPABNFFFVHBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-25-13-23-17-12-16(24-20(19(17)21(25)29)22-9-3-11-27)14-5-7-15(8-6-14)26-10-2-4-18(26)28/h5-8,12-13,27H,2-4,9-11H2,1H3,(H,22,24).
What are the key properties of 5-(3-hydroxypropylamino)-3-methyl-7-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one?
5-(3-hydroxypropylamino)-3-methyl-7-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 393.45 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxypropylamino)-3-methyl-7-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 50924118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).