5-cyclopentyl-7-[4-(3,5-dimethylpiperazin-1-yl)anilino]tetrazolo[1,5-f]pteridin-4-one

C23H28N10O — CID 155562701

IUPAC5-cyclopentyl-7-[4-(3,5-dimethylpiperazin-1-yl)anilino]tetrazolo[1,5-f]pteridin-4-one
SMILESCC1CN(c2ccc(Nc3ncc4c(n3)n(C3CCCC3)c(=O)c3nnnn34)cc2)CC(C)N1
InChIInChI=1S/C23H28N10O/c1-14-12-31(13-15(2)25-14)17-9-7-16(8-10-17)26-23-24-11-19-20(27-23)32(18-5-3-4-6-18)22(34)21-28-29-30-33(19)21/h7-11,14-15,18,25H,3-6,12-13H2,1-2H3,(H,24,26,27)
InChIKeyCONQHWMHUAGPKQ-UHFFFAOYSA-N
MW460.55 g/mol
LogP2.27
Rot. Bonds4

About 5-cyclopentyl-7-[4-(3,5-dimethylpiperazin-1-yl)anilino]tetrazolo[1,5-f]pteridin-4-one

5-cyclopentyl-7-[4-(3,5-dimethylpiperazin-1-yl)anilino]tetrazolo[1,5-f]pteridin-4-one (PubChem CID 155562701) has the molecular formula C23H28N10O and a molecular weight of 460.55 g/mol. Its IUPAC name is 5-cyclopentyl-7-[4-(3,5-dimethylpiperazin-1-yl)anilino]tetrazolo[1,5-f]pteridin-4-one.

Molecular Properties

Compound Name5-cyclopentyl-7-[4-(3,5-dimethylpiperazin-1-yl)anilino]tetrazolo[1,5-f]pteridin-4-one
PubChem CID155562701
Molecular FormulaC23H28N10O
Molecular Weight460.55 g/mol
Exact Mass460.24
IUPAC Name5-cyclopentyl-7-[4-(3,5-dimethylpiperazin-1-yl)anilino]tetrazolo[1,5-f]pteridin-4-one
SMILESCC1CN(c2ccc(Nc3ncc4c(n3)n(C3CCCC3)c(=O)c3nnnn34)cc2)CC(C)N1
InChIInChI=1S/C23H28N10O/c1-14-12-31(13-15(2)25-14)17-9-7-16(8-10-17)26-23-24-11-19-20(27-23)32(18-5-3-4-6-18)22(34)21-28-29-30-33(19)21/h7-11,14-15,18,25H,3-6,12-13H2,1-2H3,(H,24,26,27)
InChIKeyCONQHWMHUAGPKQ-UHFFFAOYSA-N
XLogP2.27
TPSA118.16 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.55
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-{4-[4-(2-Dimethylaminoacetyl)piperazin-1-yl]anilino}-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidine
CID 44578649
7-[4-(4-methylpiperazin-1-yl)anilino]-3-phenyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 72712889
2-[4-(4-Methylpiperazin-1-yl)anilino]-8-(4-piperazin-1-ylphenyl)pteridin-7-one
CID 145360584
5-Cyclopentyl-7-[4-(4-ethylpiperazin-1-yl)anilino]-1-methyl-[1,2,4]triazolo[4,3-f]pteridin-4-one
CID 153534136
5-Cyclopentyl-7-[4-(3,5-dimethylpiperazin-1-yl)anilino]-1-methyl-[1,2,4]triazolo[4,3-f]pteridin-4-one
CID 153534142
5-Cyclopentyl-7-[4-(4-ethylpiperazin-1-yl)anilino]-[1,2,4]triazolo[4,3-f]pteridin-4-one
CID 153534145
5-Cyclopentyl-7-[4-(3,5-dimethylpiperazin-1-yl)anilino]-[1,2,4]triazolo[4,3-f]pteridin-4-one
CID 153534153
5-Cyclopentyl-7-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-1-methyl-[1,2,4]triazolo[4,3-f]pteridin-4-one
CID 153534154
5-Cyclopentyl-1-methyl-7-[4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[4,3-f]pteridin-4-one
CID 153534159
2-(Diethylamino)-1-[4-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 44578650
1-[4-[4-[(4-Imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
CID 56670167
5-cyclopentyl-1-methyl-N-phenyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-amine
CID 155520739

Frequently Asked Questions

What is the IUPAC name of 5-cyclopentyl-7-[4-(3,5-dimethylpiperazin-1-yl)anilino]tetrazolo[1,5-f]pteridin-4-one?
The IUPAC name of 5-cyclopentyl-7-[4-(3,5-dimethylpiperazin-1-yl)anilino]tetrazolo[1,5-f]pteridin-4-one (CID 155562701) is 5-cyclopentyl-7-[4-(3,5-dimethylpiperazin-1-yl)anilino]tetrazolo[1,5-f]pteridin-4-one.
What is the SMILES notation for 5-cyclopentyl-7-[4-(3,5-dimethylpiperazin-1-yl)anilino]tetrazolo[1,5-f]pteridin-4-one?
The canonical SMILES for 5-cyclopentyl-7-[4-(3,5-dimethylpiperazin-1-yl)anilino]tetrazolo[1,5-f]pteridin-4-one is CC1CN(c2ccc(Nc3ncc4c(n3)n(C3CCCC3)c(=O)c3nnnn34)cc2)CC(C)N1.
What is the InChIKey of 5-cyclopentyl-7-[4-(3,5-dimethylpiperazin-1-yl)anilino]tetrazolo[1,5-f]pteridin-4-one?
The InChIKey is CONQHWMHUAGPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N10O/c1-14-12-31(13-15(2)25-14)17-9-7-16(8-10-17)26-23-24-11-19-20(27-23)32(18-5-3-4-6-18)22(34)21-28-29-30-33(19)21/h7-11,14-15,18,25H,3-6,12-13H2,1-2H3,(H,24,26,27).
What are the key properties of 5-cyclopentyl-7-[4-(3,5-dimethylpiperazin-1-yl)anilino]tetrazolo[1,5-f]pteridin-4-one?
5-cyclopentyl-7-[4-(3,5-dimethylpiperazin-1-yl)anilino]tetrazolo[1,5-f]pteridin-4-one has a molecular weight of 460.55 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopentyl-7-[4-(3,5-dimethylpiperazin-1-yl)anilino]tetrazolo[1,5-f]pteridin-4-one is sourced from PubChem (CID 155562701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).