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

C22H28N6O2 — CID 66959323

IUPAC5-(3-hydroxypropylamino)-3-methyl-7-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one
SMILESCN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(NCCCO)n3)cc2)CC1
InChIInChI=1S/C22H28N6O2/c1-26-9-11-28(12-10-26)17-6-4-16(5-7-17)18-14-19-20(22(30)27(2)15-24-19)21(25-18)23-8-3-13-29/h4-7,14-15,29H,3,8-13H2,1-2H3,(H,23,25)
InChIKeyDWVWFAXYLFXQOQ-UHFFFAOYSA-N
MW408.51 g/mol
LogP1.54
Rot. Bonds6

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

5-(3-hydroxypropylamino)-3-methyl-7-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one (PubChem CID 66959323) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 5-(3-hydroxypropylamino)-3-methyl-7-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(3-hydroxypropylamino)-3-methyl-7-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one
PubChem CID66959323
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name5-(3-hydroxypropylamino)-3-methyl-7-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one
SMILESCN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(NCCCO)n3)cc2)CC1
InChIInChI=1S/C22H28N6O2/c1-26-9-11-28(12-10-26)17-6-4-16(5-7-17)18-14-19-20(22(30)27(2)15-24-19)21(25-18)23-8-3-13-29/h4-7,14-15,29H,3,8-13H2,1-2H3,(H,23,25)
InChIKeyDWVWFAXYLFXQOQ-UHFFFAOYSA-N
XLogP1.54
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 51.54
H-Bond Donors ≤ 52
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-(4-methylpiperazin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 5-(3-hydroxypropylamino)-3-methyl-7-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one (CID 66959323) is 5-(3-hydroxypropylamino)-3-methyl-7-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(3-hydroxypropylamino)-3-methyl-7-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(3-hydroxypropylamino)-3-methyl-7-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one is CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(NCCCO)n3)cc2)CC1.
What is the InChIKey of 5-(3-hydroxypropylamino)-3-methyl-7-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is DWVWFAXYLFXQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-26-9-11-28(12-10-26)17-6-4-16(5-7-17)18-14-19-20(22(30)27(2)15-24-19)21(25-18)23-8-3-13-29/h4-7,14-15,29H,3,8-13H2,1-2H3,(H,23,25).
What are the key properties of 5-(3-hydroxypropylamino)-3-methyl-7-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one?
5-(3-hydroxypropylamino)-3-methyl-7-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 408.51 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxypropylamino)-3-methyl-7-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 66959323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).