10-(2,6-dichlorophenyl)-12-[4-(4-methylpiperazin-1-yl)anilino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-8-one

C25H24Cl2N8O — CID 175713176

IUPAC10-(2,6-dichlorophenyl)-12-[4-(4-methylpiperazin-1-yl)anilino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-8-one
SMILESCN1CCN(c2ccc(Nc3nc(-c4c(Cl)cccc4Cl)c4c(=O)nc5n(c4n3)CCN5)cc2)CC1
InChIInChI=1S/C25H24Cl2N8O/c1-33-11-13-34(14-12-33)16-7-5-15(6-8-16)29-24-30-21(19-17(26)3-2-4-18(19)27)20-22(31-24)35-10-9-28-25(35)32-23(20)36/h2-8H,9-14H2,1H3,(H,28,32,36)(H,29,30,31)
InChIKeyJTEAZLJNINYJKT-UHFFFAOYSA-N
MW523.43 g/mol
LogP4.08
Rot. Bonds4

About 10-(2,6-dichlorophenyl)-12-[4-(4-methylpiperazin-1-yl)anilino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-8-one

10-(2,6-dichlorophenyl)-12-[4-(4-methylpiperazin-1-yl)anilino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-8-one (PubChem CID 175713176) has the molecular formula C25H24Cl2N8O and a molecular weight of 523.43 g/mol. Its IUPAC name is 10-(2,6-dichlorophenyl)-12-[4-(4-methylpiperazin-1-yl)anilino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-8-one.

Molecular Properties

Compound Name10-(2,6-dichlorophenyl)-12-[4-(4-methylpiperazin-1-yl)anilino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-8-one
PubChem CID175713176
Molecular FormulaC25H24Cl2N8O
Molecular Weight523.43 g/mol
Exact Mass522.15
IUPAC Name10-(2,6-dichlorophenyl)-12-[4-(4-methylpiperazin-1-yl)anilino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-8-one
SMILESCN1CCN(c2ccc(Nc3nc(-c4c(Cl)cccc4Cl)c4c(=O)nc5n(c4n3)CCN5)cc2)CC1
InChIInChI=1S/C25H24Cl2N8O/c1-33-11-13-34(14-12-33)16-7-5-15(6-8-16)29-24-30-21(19-17(26)3-2-4-18(19)27)20-22(31-24)35-10-9-28-25(35)32-23(20)36/h2-8H,9-14H2,1H3,(H,28,32,36)(H,29,30,31)
InChIKeyJTEAZLJNINYJKT-UHFFFAOYSA-N
XLogP4.08
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.43
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-(2,6-dichlorophenyl)-8-methoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 90720494
4-(2,6-dichlorophenyl)-8-(2-methoxyethoxy)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 90899265
6-(2-chlorophenyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8H-pyrido[2,3-d]pyrimidin-7-one
CID 137437129
1-[4-(2,6-dichlorophenyl)phenyl]-4-methylpiperazine
CID 174765758
6-(2,6-dichlorophenyl)-8-(1H-imidazol-2-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[4,3-d]pyrimidin-5-one
CID 71724472
3-(2,6-dichlorophenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one
CID 138521494
3-(2-chloro-6-methylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 145438705
6-(4-chloro-3,5-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 66637339
8-(1,5-diphenoxypentan-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 18375017
6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(6-pyrrolidin-1-yl-2-pyridinyl)pyrimido[4,5-d]pyridazin-5-one
CID 71224299
5-ethynyl-6,8-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 171546997
6-(2,6-dichlorophenyl)-8-[6-[2-(2,6-dichlorophenyl)hydrazinyl]-2-pyridinyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyridazin-5-one
CID 71224488

Frequently Asked Questions

What is the IUPAC name of 10-(2,6-dichlorophenyl)-12-[4-(4-methylpiperazin-1-yl)anilino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-8-one?
The IUPAC name of 10-(2,6-dichlorophenyl)-12-[4-(4-methylpiperazin-1-yl)anilino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-8-one (CID 175713176) is 10-(2,6-dichlorophenyl)-12-[4-(4-methylpiperazin-1-yl)anilino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-8-one.
What is the SMILES notation for 10-(2,6-dichlorophenyl)-12-[4-(4-methylpiperazin-1-yl)anilino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-8-one?
The canonical SMILES for 10-(2,6-dichlorophenyl)-12-[4-(4-methylpiperazin-1-yl)anilino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-8-one is CN1CCN(c2ccc(Nc3nc(-c4c(Cl)cccc4Cl)c4c(=O)nc5n(c4n3)CCN5)cc2)CC1.
What is the InChIKey of 10-(2,6-dichlorophenyl)-12-[4-(4-methylpiperazin-1-yl)anilino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-8-one?
The InChIKey is JTEAZLJNINYJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N8O/c1-33-11-13-34(14-12-33)16-7-5-15(6-8-16)29-24-30-21(19-17(26)3-2-4-18(19)27)20-22(31-24)35-10-9-28-25(35)32-23(20)36/h2-8H,9-14H2,1H3,(H,28,32,36)(H,29,30,31).
What are the key properties of 10-(2,6-dichlorophenyl)-12-[4-(4-methylpiperazin-1-yl)anilino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-8-one?
10-(2,6-dichlorophenyl)-12-[4-(4-methylpiperazin-1-yl)anilino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-8-one has a molecular weight of 523.43 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2,6-dichlorophenyl)-12-[4-(4-methylpiperazin-1-yl)anilino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-8-one is sourced from PubChem (CID 175713176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).