5-(2-hydroxypropan-2-ylamino)-3-methyl-7-(4-piperazin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-one

C21H26N6O2 — CID 123716763

IUPAC5-(2-hydroxypropan-2-ylamino)-3-methyl-7-(4-piperazin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-one
SMILESCn1cnc2cc(-c3ccc(N4CCNCC4)cc3)nc(NC(C)(C)O)c2c1=O
InChIInChI=1S/C21H26N6O2/c1-21(2,29)25-19-18-17(23-13-26(3)20(18)28)12-16(24-19)14-4-6-15(7-5-14)27-10-8-22-9-11-27/h4-7,12-13,22,29H,8-11H2,1-3H3,(H,24,25)
InChIKeySEUPGJZRIPDQHT-UHFFFAOYSA-N
MW394.48 g/mol
LogP1.55
Rot. Bonds4

About 5-(2-hydroxypropan-2-ylamino)-3-methyl-7-(4-piperazin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-one

5-(2-hydroxypropan-2-ylamino)-3-methyl-7-(4-piperazin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-one (PubChem CID 123716763) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 5-(2-hydroxypropan-2-ylamino)-3-methyl-7-(4-piperazin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(2-hydroxypropan-2-ylamino)-3-methyl-7-(4-piperazin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-one
PubChem CID123716763
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name5-(2-hydroxypropan-2-ylamino)-3-methyl-7-(4-piperazin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-one
SMILESCn1cnc2cc(-c3ccc(N4CCNCC4)cc3)nc(NC(C)(C)O)c2c1=O
InChIInChI=1S/C21H26N6O2/c1-21(2,29)25-19-18-17(23-13-26(3)20(18)28)12-16(24-19)14-4-6-15(7-5-14)27-10-8-22-9-11-27/h4-7,12-13,22,29H,8-11H2,1-3H3,(H,24,25)
InChIKeySEUPGJZRIPDQHT-UHFFFAOYSA-N
XLogP1.55
TPSA95.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-methyl-5-(methylamino)-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one
CID 123985024
5-[[(2R)-2,3-dihydroxypropyl]amino]-3-methyl-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one
CID 66959825
5-(2-hydroxyethylamino)-3-methyl-7-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one
CID 50924117
5-(1,3-dioxolan-2-ylmethylamino)-3-methyl-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one
CID 66959637
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-hydroxy-N-[3-methyl-7-(4-morpholin-4-ylphenyl)-4-oxopyrido[4,3-d]pyrimidin-5-yl]pyrrolidine-3-carboxamide
CID 66959604
3-methyl-7-(4-piperidin-4-ylphenyl)-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
CID 66959522
5-(2-hydroxyethoxy)-3-methyl-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one
CID 66959821
7-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-3-methyl-5-[[(3R)-oxolan-3-yl]amino]pyrido[4,3-d]pyrimidin-4-one
CID 66959684
7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-5-[(6-oxopiperidin-3-yl)amino]pyrido[4,3-d]pyrimidin-4-one
CID 66958842
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
3-methyl-7-(4-methylphenyl)-5-[[(3S)-piperidin-3-yl]methylamino]pyrido[4,3-d]pyrimidin-4-one
CID 155544000

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxypropan-2-ylamino)-3-methyl-7-(4-piperazin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 5-(2-hydroxypropan-2-ylamino)-3-methyl-7-(4-piperazin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-one (CID 123716763) is 5-(2-hydroxypropan-2-ylamino)-3-methyl-7-(4-piperazin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(2-hydroxypropan-2-ylamino)-3-methyl-7-(4-piperazin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(2-hydroxypropan-2-ylamino)-3-methyl-7-(4-piperazin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-one is Cn1cnc2cc(-c3ccc(N4CCNCC4)cc3)nc(NC(C)(C)O)c2c1=O.
What is the InChIKey of 5-(2-hydroxypropan-2-ylamino)-3-methyl-7-(4-piperazin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is SEUPGJZRIPDQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-21(2,29)25-19-18-17(23-13-26(3)20(18)28)12-16(24-19)14-4-6-15(7-5-14)27-10-8-22-9-11-27/h4-7,12-13,22,29H,8-11H2,1-3H3,(H,24,25).
What are the key properties of 5-(2-hydroxypropan-2-ylamino)-3-methyl-7-(4-piperazin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-one?
5-(2-hydroxypropan-2-ylamino)-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 1.55, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxypropan-2-ylamino)-3-methyl-7-(4-piperazin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 123716763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).