5,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2-(2,2,2-trifluoroethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one

C29H36F3N9OS — CID 167676678

IUPAC5,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2-(2,2,2-trifluoroethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
SMILESCc1nc2c(s1)N(CC(F)(F)F)c1nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3C)ncc1N(C)C2=O
InChIInChI=1S/C29H36F3N9OS/c1-18-15-21(39-9-7-20(8-10-39)40-13-11-37(3)12-14-40)5-6-22(18)35-28-33-16-23-25(36-28)41(17-29(30,31)32)27-24(26(42)38(23)4)34-19(2)43-27/h5-6,15-16,20H,7-14,17H2,1-4H3,(H,33,35,36)
InChIKeyUYNNTOZZDNHNDE-UHFFFAOYSA-N
MW615.73 g/mol
LogP4.80
Rot. Bonds5

About 5,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2-(2,2,2-trifluoroethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one

5,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2-(2,2,2-trifluoroethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one (PubChem CID 167676678) has the molecular formula C29H36F3N9OS and a molecular weight of 615.73 g/mol. Its IUPAC name is 5,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2-(2,2,2-trifluoroethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one.

Molecular Properties

Compound Name5,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2-(2,2,2-trifluoroethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
PubChem CID167676678
Molecular FormulaC29H36F3N9OS
Molecular Weight615.73 g/mol
Exact Mass615.27
IUPAC Name5,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2-(2,2,2-trifluoroethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
SMILESCc1nc2c(s1)N(CC(F)(F)F)c1nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3C)ncc1N(C)C2=O
InChIInChI=1S/C29H36F3N9OS/c1-18-15-21(39-9-7-20(8-10-39)40-13-11-37(3)12-14-40)5-6-22(18)35-28-33-16-23-25(36-28)41(17-29(30,31)32)27-24(26(42)38(23)4)34-19(2)43-27/h5-6,15-16,20H,7-14,17H2,1-4H3,(H,33,35,36)
InChIKeyUYNNTOZZDNHNDE-UHFFFAOYSA-N
XLogP4.80
TPSA83.97 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.73
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2-(2,2,2-trifluoroethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one with MolForge

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Related Compounds

2,5,9-trimethyl-13-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
CID 155287529
N-methyl-4-[(2,5,9-trimethyl-8-oxo-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]benzamide
CID 155721827
2,5,9-Trimethyl-13-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
CID 162515951
4-[4-(4-Methylpiperazin-1-yl)anilino]-2-[3-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-1,3-thiazole-5-carboxamide
CID 155528057
US10030016, Example 3.78
CID 52932435
US10030016, Example 3.79
CID 68161032
US10265307, Example 31
CID 90279545
(4-Methyl-1,3-thiazol-5-yl)-[2-[3-(trifluoromethyl)anilino]-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]methanone
CID 134806509
(2-(Pyrimidin-2-ylamino)thiazol-4-yl)(4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)methanone
CID 49670091
4-[2-(4-Fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-7-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one
CID 71854520
N-(4-fluoro-3-methylphenyl)-2-methyl-5-(pyrimidin-5-ylamino)-1,3-thiazole-4-carboxamide
CID 11709909
N-[2-(4,4-difluoropiperidin-1-yl)-6-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-4-methylpyridin-3-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 49764014

Frequently Asked Questions

What is the IUPAC name of 5,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2-(2,2,2-trifluoroethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one?
The IUPAC name of 5,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2-(2,2,2-trifluoroethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one (CID 167676678) is 5,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2-(2,2,2-trifluoroethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one.
What is the SMILES notation for 5,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2-(2,2,2-trifluoroethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one?
The canonical SMILES for 5,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2-(2,2,2-trifluoroethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one is Cc1nc2c(s1)N(CC(F)(F)F)c1nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3C)ncc1N(C)C2=O.
What is the InChIKey of 5,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2-(2,2,2-trifluoroethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one?
The InChIKey is UYNNTOZZDNHNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N9OS/c1-18-15-21(39-9-7-20(8-10-39)40-13-11-37(3)12-14-40)5-6-22(18)35-28-33-16-23-25(36-28)41(17-29(30,31)32)27-24(26(42)38(23)4)34-19(2)43-27/h5-6,15-16,20H,7-14,17H2,1-4H3,(H,33,35,36).
What are the key properties of 5,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2-(2,2,2-trifluoroethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one?
5,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2-(2,2,2-trifluoroethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one has a molecular weight of 615.73 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2-(2,2,2-trifluoroethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one is sourced from PubChem (CID 167676678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).