7-(2,6-difluorophenyl)-12-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)anilino]-3,6,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-one

C27H26F2N8O — CID 142514679

IUPAC7-(2,6-difluorophenyl)-12-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)anilino]-3,6,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-one
SMILESCc1cc(Nc2ncc3c(=O)n(-c4c(F)cccc4F)n4ccnc4c3n2)cc(C)c1N1CCN(C)CC1
InChIInChI=1S/C27H26F2N8O/c1-16-13-18(14-17(2)23(16)35-11-9-34(3)10-12-35)32-27-31-15-19-22(33-27)25-30-7-8-36(25)37(26(19)38)24-20(28)5-4-6-21(24)29/h4-8,13-15H,9-12H2,1-3H3,(H,31,32,33)
InChIKeyDRBTVCQKOWKRDR-UHFFFAOYSA-N
MW516.56 g/mol
LogP3.82
Rot. Bonds4

About 7-(2,6-difluorophenyl)-12-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)anilino]-3,6,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-one

7-(2,6-difluorophenyl)-12-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)anilino]-3,6,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-one (PubChem CID 142514679) has the molecular formula C27H26F2N8O and a molecular weight of 516.56 g/mol. Its IUPAC name is 7-(2,6-difluorophenyl)-12-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)anilino]-3,6,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-one.

Molecular Properties

Compound Name7-(2,6-difluorophenyl)-12-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)anilino]-3,6,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-one
PubChem CID142514679
Molecular FormulaC27H26F2N8O
Molecular Weight516.56 g/mol
Exact Mass516.22
IUPAC Name7-(2,6-difluorophenyl)-12-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)anilino]-3,6,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-one
SMILESCc1cc(Nc2ncc3c(=O)n(-c4c(F)cccc4F)n4ccnc4c3n2)cc(C)c1N1CCN(C)CC1
InChIInChI=1S/C27H26F2N8O/c1-16-13-18(14-17(2)23(16)35-11-9-34(3)10-12-35)32-27-31-15-19-22(33-27)25-30-7-8-36(25)37(26(19)38)24-20(28)5-4-6-21(24)29/h4-8,13-15H,9-12H2,1-3H3,(H,31,32,33)
InChIKeyDRBTVCQKOWKRDR-UHFFFAOYSA-N
XLogP3.82
TPSA83.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.56
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7-(2,6-difluorophenyl)-12-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)anilino]-3,6,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-one with MolForge

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Related Compounds

12-[3-chloro-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-(2,6-dichlorophenyl)-3,6,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-one
CID 142514675
7-(2,6-dichlorophenyl)-12-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-3,6,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-one
CID 142514648
6-(2-chloro-6-fluorophenyl)-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyridazin-5-one
CID 71224160
6-(2-fluoro-6-methylphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimido[5,4-c][2,6]naphthyridin-2-amine
CID 165389459
12-[3-chloro-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-(2,6-dichlorophenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one
CID 139503311
3-[2-chloro-6-(fluoromethyl)phenyl]-1-ethyl-7-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidine-2,4-dione
CID 58458132
3-(2-chlorophenyl)-1-ethyl-7-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidine-2,4-dione
CID 46239512
6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-17-pyrimidin-2-yl-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one
CID 46893374
2-ethyl-1-(3-methoxyphenyl)-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one
CID 59555941
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
7-(2-chloro-6-fluorophenyl)-12-[[2-(2-fluoroethyl)-4,4-dimethyl-1,3-dihydroisoquinolin-7-yl]amino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one
CID 88868154
8-[(2,6-difluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 66760637

Frequently Asked Questions

What is the IUPAC name of 7-(2,6-difluorophenyl)-12-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)anilino]-3,6,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-one?
The IUPAC name of 7-(2,6-difluorophenyl)-12-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)anilino]-3,6,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-one (CID 142514679) is 7-(2,6-difluorophenyl)-12-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)anilino]-3,6,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-one.
What is the SMILES notation for 7-(2,6-difluorophenyl)-12-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)anilino]-3,6,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-one?
The canonical SMILES for 7-(2,6-difluorophenyl)-12-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)anilino]-3,6,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-one is Cc1cc(Nc2ncc3c(=O)n(-c4c(F)cccc4F)n4ccnc4c3n2)cc(C)c1N1CCN(C)CC1.
What is the InChIKey of 7-(2,6-difluorophenyl)-12-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)anilino]-3,6,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-one?
The InChIKey is DRBTVCQKOWKRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N8O/c1-16-13-18(14-17(2)23(16)35-11-9-34(3)10-12-35)32-27-31-15-19-22(33-27)25-30-7-8-36(25)37(26(19)38)24-20(28)5-4-6-21(24)29/h4-8,13-15H,9-12H2,1-3H3,(H,31,32,33).
What are the key properties of 7-(2,6-difluorophenyl)-12-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)anilino]-3,6,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-one?
7-(2,6-difluorophenyl)-12-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)anilino]-3,6,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-one has a molecular weight of 516.56 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,6-difluorophenyl)-12-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)anilino]-3,6,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-one is sourced from PubChem (CID 142514679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).