6-acetyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrano[2,3-d]pyrimidin-7-one

C20H21N5O3 — CID 151440366

IUPAC6-acetyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrano[2,3-d]pyrimidin-7-one
SMILESCC(=O)c1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2oc1=O
InChIInChI=1S/C20H21N5O3/c1-13(26)17-11-14-12-21-20(23-18(14)28-19(17)27)22-15-3-5-16(6-4-15)25-9-7-24(2)8-10-25/h3-6,11-12H,7-10H2,1-2H3,(H,21,22,23)
InChIKeyPEJQNXWKOHRNAY-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.28
Rot. Bonds4

About 6-acetyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrano[2,3-d]pyrimidin-7-one

6-acetyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrano[2,3-d]pyrimidin-7-one (PubChem CID 151440366) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is 6-acetyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrano[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-acetyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrano[2,3-d]pyrimidin-7-one
PubChem CID151440366
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name6-acetyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrano[2,3-d]pyrimidin-7-one
SMILESCC(=O)c1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2oc1=O
InChIInChI=1S/C20H21N5O3/c1-13(26)17-11-14-12-21-20(23-18(14)28-19(17)27)22-15-3-5-16(6-4-15)25-9-7-24(2)8-10-25/h3-6,11-12H,7-10H2,1-2H3,(H,21,22,23)
InChIKeyPEJQNXWKOHRNAY-UHFFFAOYSA-N
XLogP2.28
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine
CID 68702089
4-[4-(methylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]but-3-en-2-one
CID 90456817
4-methyl-N-[2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-yl]piperazine-1-carboxamide
CID 10204086
1-[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethanone;1-(4-amino-2-methylsulfanylpyrimidin-5-yl)ethanone;1-(4-amino-2-methylsulfinylpyrimidin-5-yl)ethanone
CID 90731847
4-(cyclobutylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 58014961
azepan-1-yl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone
CID 109264917
2-[4-(4-methylpiperazin-1-yl)anilino]-8-phenacylpyrido[2,3-d]pyrimidin-7-one
CID 46701232
benzene;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 159793843
4-[4-(4-methylpiperazin-1-yl)anilino]-2-[4-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide
CID 177309965
6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-(1,5-oxazonan-5-yl)pyrido[3,4-d]pyrimidin-2-amine
CID 174180811
4-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide
CID 163214030
N-[4-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]oxycyclohexyl]acetamide
CID 169158157

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrano[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-acetyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrano[2,3-d]pyrimidin-7-one (CID 151440366) is 6-acetyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrano[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-acetyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrano[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-acetyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrano[2,3-d]pyrimidin-7-one is CC(=O)c1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2oc1=O.
What is the InChIKey of 6-acetyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrano[2,3-d]pyrimidin-7-one?
The InChIKey is PEJQNXWKOHRNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-13(26)17-11-14-12-21-20(23-18(14)28-19(17)27)22-15-3-5-16(6-4-15)25-9-7-24(2)8-10-25/h3-6,11-12H,7-10H2,1-2H3,(H,21,22,23).
What are the key properties of 6-acetyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrano[2,3-d]pyrimidin-7-one?
6-acetyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrano[2,3-d]pyrimidin-7-one has a molecular weight of 379.42 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrano[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 151440366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).