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

C23H27N7O2 — CID 173034464

IUPAC5-(3-hydroxyiminopyrrolidin-1-yl)-3-methyl-7-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one
SMILESCN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(=NO)C4)n3)cc2)CC1
InChIInChI=1S/C23H27N7O2/c1-27-9-11-29(12-10-27)18-5-3-16(4-6-18)19-13-20-21(23(31)28(2)15-24-20)22(25-19)30-8-7-17(14-30)26-32/h3-6,13,15,32H,7-12,14H2,1-2H3
InChIKeyGBDDPDAZZOOWAM-UHFFFAOYSA-N
MW433.52 g/mol
LogP1.79
Rot. Bonds3

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

5-(3-hydroxyiminopyrrolidin-1-yl)-3-methyl-7-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one (PubChem CID 173034464) has the molecular formula C23H27N7O2 and a molecular weight of 433.52 g/mol. Its IUPAC name is 5-(3-hydroxyiminopyrrolidin-1-yl)-3-methyl-7-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(3-hydroxyiminopyrrolidin-1-yl)-3-methyl-7-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one
PubChem CID173034464
Molecular FormulaC23H27N7O2
Molecular Weight433.52 g/mol
Exact Mass433.22
IUPAC Name5-(3-hydroxyiminopyrrolidin-1-yl)-3-methyl-7-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one
SMILESCN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(=NO)C4)n3)cc2)CC1
InChIInChI=1S/C23H27N7O2/c1-27-9-11-29(12-10-27)18-5-3-16(4-6-18)19-13-20-21(23(31)28(2)15-24-20)22(25-19)30-8-7-17(14-30)26-32/h3-6,13,15,32H,7-12,14H2,1-2H3
InChIKeyGBDDPDAZZOOWAM-UHFFFAOYSA-N
XLogP1.79
TPSA90.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-7-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one
CID 66959325
5-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methyl-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one
CID 66959331
5-[[(2S)-1-hydroxypropan-2-yl]amino]-3-methyl-7-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one
CID 66959711
3-methyl-5-(methylamino)-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one
CID 123985024
5-(2-hydroxyethoxy)-3-methyl-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one
CID 66959821
7-[4-(2-aminopropan-2-yl)phenyl]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyrido[4,3-d]pyrimidin-4-one
CID 77211623
5-(2-hydroxypropan-2-ylamino)-3-methyl-7-(4-piperazin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-one
CID 123716763
7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylpyrido[4,3-d]pyrimidin-4-one
CID 66959695
5-[[(2R)-2,3-dihydroxypropyl]amino]-3-methyl-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one
CID 66959825
5-(1,3-dioxolan-2-ylmethylamino)-3-methyl-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one
CID 66959637
5-(4-aminocyclohexyl)oxy-3-methyl-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one
CID 66959385
3-hydroxy-N-[3-methyl-7-(4-morpholin-4-ylphenyl)-4-oxopyrido[4,3-d]pyrimidin-5-yl]pyrrolidine-3-carboxamide
CID 66959604

Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxyiminopyrrolidin-1-yl)-3-methyl-7-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 5-(3-hydroxyiminopyrrolidin-1-yl)-3-methyl-7-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one (CID 173034464) is 5-(3-hydroxyiminopyrrolidin-1-yl)-3-methyl-7-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(3-hydroxyiminopyrrolidin-1-yl)-3-methyl-7-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(3-hydroxyiminopyrrolidin-1-yl)-3-methyl-7-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one is CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(=NO)C4)n3)cc2)CC1.
What is the InChIKey of 5-(3-hydroxyiminopyrrolidin-1-yl)-3-methyl-7-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is GBDDPDAZZOOWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O2/c1-27-9-11-29(12-10-27)18-5-3-16(4-6-18)19-13-20-21(23(31)28(2)15-24-20)22(25-19)30-8-7-17(14-30)26-32/h3-6,13,15,32H,7-12,14H2,1-2H3.
What are the key properties of 5-(3-hydroxyiminopyrrolidin-1-yl)-3-methyl-7-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one?
5-(3-hydroxyiminopyrrolidin-1-yl)-3-methyl-7-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 433.52 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxyiminopyrrolidin-1-yl)-3-methyl-7-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 173034464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).