9-ethynyl-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-5,6-dihydrothieno[3,4-h]quinazoline-7-carboxamide

C25H23F3N6O2S — CID 171457481

IUPAC9-ethynyl-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-5,6-dihydrothieno[3,4-h]quinazoline-7-carboxamide
SMILESC#Cc1sc(C(N)=O)c2c1-c1nc(Nc3cc(N4CCN(C)CC4)ccc3OC(F)(F)F)ncc1CC2
InChIInChI=1S/C25H23F3N6O2S/c1-3-19-20-16(22(37-19)23(29)35)6-4-14-13-30-24(32-21(14)20)31-17-12-15(34-10-8-33(2)9-11-34)5-7-18(17)36-25(26,27)28/h1,5,7,12-13H,4,6,8-11H2,2H3,(H2,29,35)(H,30,31,32)
InChIKeyOTUIVZRYHAPYMB-UHFFFAOYSA-N
MW528.56 g/mol
LogP3.78
Rot. Bonds5

About 9-ethynyl-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-5,6-dihydrothieno[3,4-h]quinazoline-7-carboxamide

9-ethynyl-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-5,6-dihydrothieno[3,4-h]quinazoline-7-carboxamide (PubChem CID 171457481) has the molecular formula C25H23F3N6O2S and a molecular weight of 528.56 g/mol. Its IUPAC name is 9-ethynyl-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-5,6-dihydrothieno[3,4-h]quinazoline-7-carboxamide.

Molecular Properties

Compound Name9-ethynyl-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-5,6-dihydrothieno[3,4-h]quinazoline-7-carboxamide
PubChem CID171457481
Molecular FormulaC25H23F3N6O2S
Molecular Weight528.56 g/mol
Exact Mass528.16
IUPAC Name9-ethynyl-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-5,6-dihydrothieno[3,4-h]quinazoline-7-carboxamide
SMILESC#Cc1sc(C(N)=O)c2c1-c1nc(Nc3cc(N4CCN(C)CC4)ccc3OC(F)(F)F)ncc1CC2
InChIInChI=1S/C25H23F3N6O2S/c1-3-19-20-16(22(37-19)23(29)35)6-4-14-13-30-24(32-21(14)20)31-17-12-15(34-10-8-33(2)9-11-34)5-7-18(17)36-25(26,27)28/h1,5,7,12-13H,4,6,8-11H2,2H3,(H2,29,35)(H,30,31,32)
InChIKeyOTUIVZRYHAPYMB-UHFFFAOYSA-N
XLogP3.78
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.56
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazoline-7-carboxamide
CID 170449952
1-ethyl-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
CID 56664839
8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydro-2H-pyrazolo[4,3-h]quinazoline-3-carboxylic acid
CID 123342735
potassium 1-methyl-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
CID 68668478
1-(2-hydroxyethyl)-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid
CID 59454366
1-(3-aminopropyl)-N-methyl-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
CID 143697718
8-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxylate
CID 154034895
1-methyl-8-[5-(1-methylpiperidin-4-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
CID 68668310
8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide
CID 56644814
1-methyl-8-[2-methyl-5-(4-methylpiperazin-1-yl)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
CID 91808125
N-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]acetamide
CID 59454307
5-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylic acid
CID 87559688

Frequently Asked Questions

What is the IUPAC name of 9-ethynyl-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-5,6-dihydrothieno[3,4-h]quinazoline-7-carboxamide?
The IUPAC name of 9-ethynyl-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-5,6-dihydrothieno[3,4-h]quinazoline-7-carboxamide (CID 171457481) is 9-ethynyl-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-5,6-dihydrothieno[3,4-h]quinazoline-7-carboxamide.
What is the SMILES notation for 9-ethynyl-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-5,6-dihydrothieno[3,4-h]quinazoline-7-carboxamide?
The canonical SMILES for 9-ethynyl-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-5,6-dihydrothieno[3,4-h]quinazoline-7-carboxamide is C#Cc1sc(C(N)=O)c2c1-c1nc(Nc3cc(N4CCN(C)CC4)ccc3OC(F)(F)F)ncc1CC2.
What is the InChIKey of 9-ethynyl-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-5,6-dihydrothieno[3,4-h]quinazoline-7-carboxamide?
The InChIKey is OTUIVZRYHAPYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O2S/c1-3-19-20-16(22(37-19)23(29)35)6-4-14-13-30-24(32-21(14)20)31-17-12-15(34-10-8-33(2)9-11-34)5-7-18(17)36-25(26,27)28/h1,5,7,12-13H,4,6,8-11H2,2H3,(H2,29,35)(H,30,31,32).
What are the key properties of 9-ethynyl-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-5,6-dihydrothieno[3,4-h]quinazoline-7-carboxamide?
9-ethynyl-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-5,6-dihydrothieno[3,4-h]quinazoline-7-carboxamide has a molecular weight of 528.56 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethynyl-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-5,6-dihydrothieno[3,4-h]quinazoline-7-carboxamide is sourced from PubChem (CID 171457481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).