9-(2,6-difluorophenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one

C29H24F2N8O — CID 11432649

IUPAC9-(2,6-difluorophenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one
SMILESCN1CCN(c2ccc(Nc3ncc4c(=O)n(-c5c(F)cccc5F)c5nc6ccccc6n5c4n3)cc2)CC1
InChIInChI=1S/C29H24F2N8O/c1-36-13-15-37(16-14-36)19-11-9-18(10-12-19)33-28-32-17-20-26(35-28)38-24-8-3-2-7-23(24)34-29(38)39(27(20)40)25-21(30)5-4-6-22(25)31/h2-12,17H,13-16H2,1H3,(H,32,33,35)
InChIKeyDCDNJFCWTIFMPG-UHFFFAOYSA-N
MW538.56 g/mol
LogP4.36
Rot. Bonds4

About 9-(2,6-difluorophenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one

9-(2,6-difluorophenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one (PubChem CID 11432649) has the molecular formula C29H24F2N8O and a molecular weight of 538.56 g/mol. Its IUPAC name is 9-(2,6-difluorophenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one.

Molecular Properties

Compound Name9-(2,6-difluorophenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one
PubChem CID11432649
Molecular FormulaC29H24F2N8O
Molecular Weight538.56 g/mol
Exact Mass538.20
IUPAC Name9-(2,6-difluorophenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one
SMILESCN1CCN(c2ccc(Nc3ncc4c(=O)n(-c5c(F)cccc5F)c5nc6ccccc6n5c4n3)cc2)CC1
InChIInChI=1S/C29H24F2N8O/c1-36-13-15-37(16-14-36)19-11-9-18(10-12-19)33-28-32-17-20-26(35-28)38-24-8-3-2-7-23(24)34-29(38)39(27(20)40)25-21(30)5-4-6-22(25)31/h2-12,17H,13-16H2,1H3,(H,32,33,35)
InChIKeyDCDNJFCWTIFMPG-UHFFFAOYSA-N
XLogP4.36
TPSA83.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.56
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(2,6-difluorophenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one?
The IUPAC name of 9-(2,6-difluorophenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one (CID 11432649) is 9-(2,6-difluorophenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one.
What is the SMILES notation for 9-(2,6-difluorophenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one?
The canonical SMILES for 9-(2,6-difluorophenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one is CN1CCN(c2ccc(Nc3ncc4c(=O)n(-c5c(F)cccc5F)c5nc6ccccc6n5c4n3)cc2)CC1.
What is the InChIKey of 9-(2,6-difluorophenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one?
The InChIKey is DCDNJFCWTIFMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F2N8O/c1-36-13-15-37(16-14-36)19-11-9-18(10-12-19)33-28-32-17-20-26(35-28)38-24-8-3-2-7-23(24)34-29(38)39(27(20)40)25-21(30)5-4-6-22(25)31/h2-12,17H,13-16H2,1H3,(H,32,33,35).
What are the key properties of 9-(2,6-difluorophenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one?
9-(2,6-difluorophenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one has a molecular weight of 538.56 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,6-difluorophenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one is sourced from PubChem (CID 11432649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).