5-(3-hydroxypropylamino)-3-methyl-7-(4-piperazin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-one

C21H26N6O2 — CID 66958956

IUPAC5-(3-hydroxypropylamino)-3-methyl-7-(4-piperazin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-one
SMILESCn1cnc2cc(-c3ccc(N4CCNCC4)cc3)nc(NCCCO)c2c1=O
InChIInChI=1S/C21H26N6O2/c1-26-14-24-18-13-17(25-20(19(18)21(26)29)23-7-2-12-28)15-3-5-16(6-4-15)27-10-8-22-9-11-27/h3-6,13-14,22,28H,2,7-12H2,1H3,(H,23,25)
InChIKeyFPTXGJFAJKSAFU-UHFFFAOYSA-N
MW394.48 g/mol
LogP1.20
Rot. Bonds6

About 5-(3-hydroxypropylamino)-3-methyl-7-(4-piperazin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-one

5-(3-hydroxypropylamino)-3-methyl-7-(4-piperazin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-one (PubChem CID 66958956) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 5-(3-hydroxypropylamino)-3-methyl-7-(4-piperazin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(3-hydroxypropylamino)-3-methyl-7-(4-piperazin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-one
PubChem CID66958956
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name5-(3-hydroxypropylamino)-3-methyl-7-(4-piperazin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-one
SMILESCn1cnc2cc(-c3ccc(N4CCNCC4)cc3)nc(NCCCO)c2c1=O
InChIInChI=1S/C21H26N6O2/c1-26-14-24-18-13-17(25-20(19(18)21(26)29)23-7-2-12-28)15-3-5-16(6-4-15)27-10-8-22-9-11-27/h3-6,13-14,22,28H,2,7-12H2,1H3,(H,23,25)
InChIKeyFPTXGJFAJKSAFU-UHFFFAOYSA-N
XLogP1.20
TPSA95.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-piperazin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 5-(3-hydroxypropylamino)-3-methyl-7-(4-piperazin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-one (CID 66958956) is 5-(3-hydroxypropylamino)-3-methyl-7-(4-piperazin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(3-hydroxypropylamino)-3-methyl-7-(4-piperazin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(3-hydroxypropylamino)-3-methyl-7-(4-piperazin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-one is Cn1cnc2cc(-c3ccc(N4CCNCC4)cc3)nc(NCCCO)c2c1=O.
What is the InChIKey of 5-(3-hydroxypropylamino)-3-methyl-7-(4-piperazin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is FPTXGJFAJKSAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-26-14-24-18-13-17(25-20(19(18)21(26)29)23-7-2-12-28)15-3-5-16(6-4-15)27-10-8-22-9-11-27/h3-6,13-14,22,28H,2,7-12H2,1H3,(H,23,25).
What are the key properties of 5-(3-hydroxypropylamino)-3-methyl-7-(4-piperazin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-one?
5-(3-hydroxypropylamino)-3-methyl-7-(4-piperazin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 394.48 g/mol, XLogP of 1.20, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxypropylamino)-3-methyl-7-(4-piperazin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 66958956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).