1-[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]butan-1-one

C34H39F3N6O3S — CID 167459293

IUPAC1-[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]butan-1-one
SMILESCc1ccc(Oc2ccc(Nc3ncnc4sc5c(c34)CCN(C(=O)CCCNC3CCC(OCC(F)(F)F)CC3)C5)cc2C)cn1
InChIInChI=1S/C34H39F3N6O3S/c1-21-16-24(8-12-28(21)46-26-9-5-22(2)39-17-26)42-32-31-27-13-15-43(18-29(27)47-33(31)41-20-40-32)30(44)4-3-14-38-23-6-10-25(11-7-23)45-19-34(35,36)37/h5,8-9,12,16-17,20,23,25,38H,3-4,6-7,10-11,13-15,18-19H2,1-2H3,(H,40,41,42)
InChIKeyHAJYKUCMSBSGEE-UHFFFAOYSA-N
MW668.79 g/mol
LogP7.38
Rot. Bonds11

About 1-[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]butan-1-one

1-[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]butan-1-one (PubChem CID 167459293) has the molecular formula C34H39F3N6O3S and a molecular weight of 668.79 g/mol. Its IUPAC name is 1-[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]butan-1-one.

Molecular Properties

Compound Name1-[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]butan-1-one
PubChem CID167459293
Molecular FormulaC34H39F3N6O3S
Molecular Weight668.79 g/mol
Exact Mass668.28
IUPAC Name1-[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]butan-1-one
SMILESCc1ccc(Oc2ccc(Nc3ncnc4sc5c(c34)CCN(C(=O)CCCNC3CCC(OCC(F)(F)F)CC3)C5)cc2C)cn1
InChIInChI=1S/C34H39F3N6O3S/c1-21-16-24(8-12-28(21)46-26-9-5-22(2)39-17-26)42-32-31-27-13-15-43(18-29(27)47-33(31)41-20-40-32)30(44)4-3-14-38-23-6-10-25(11-7-23)45-19-34(35,36)37/h5,8-9,12,16-17,20,23,25,38H,3-4,6-7,10-11,13-15,18-19H2,1-2H3,(H,40,41,42)
InChIKeyHAJYKUCMSBSGEE-UHFFFAOYSA-N
XLogP7.38
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.79
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]butan-1-one with MolForge

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Related Compounds

(NE)-N-[6-[(1-pyrimidin-4-ylpiperidin-4-yl)amino]-2-thieno[3,2-c]pyridin-6-ylchromen-4-ylidene]hydroxylamine
CID 137635028
4-(4-fluoro-2-propan-2-yloxyanilino)-5-methyl-N-(2-pyridin-4-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 138580921
5-methyl-N-(1-methylpiperidin-4-yl)-4-[[2-(1,1,1-trifluoropropan-2-yloxy)pyridin-3-yl]amino]thieno[2,3-d]pyrimidine-6-carboxamide
CID 58413340
4-[4-fluoro-2-(1-fluoropropan-2-yloxy)anilino]-5-methyl-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 91618226
4-[4-fluoro-2-(4,4,4-trifluorobutan-2-yloxy)anilino]-5-methyl-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 91808121
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 25161700
N-[(2-methoxyphenyl)methyl]-1-{8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl}piperidine-4-carboxamide
CID 27371902
N-[(3-methoxyphenyl)methyl]-1-{8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl}piperidine-4-carboxamide
CID 27444860
N-[(2-methoxyphenyl)methyl]-1-{11-methyl-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl}piperidine-4-carboxamide
CID 46507730
4-[4-Fluoro-2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 46182444
4-[4-Fluoro-2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 46182491
4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methyl-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 53375120

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]butan-1-one?
The IUPAC name of 1-[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]butan-1-one (CID 167459293) is 1-[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]butan-1-one.
What is the SMILES notation for 1-[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]butan-1-one?
The canonical SMILES for 1-[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]butan-1-one is Cc1ccc(Oc2ccc(Nc3ncnc4sc5c(c34)CCN(C(=O)CCCNC3CCC(OCC(F)(F)F)CC3)C5)cc2C)cn1.
What is the InChIKey of 1-[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]butan-1-one?
The InChIKey is HAJYKUCMSBSGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F3N6O3S/c1-21-16-24(8-12-28(21)46-26-9-5-22(2)39-17-26)42-32-31-27-13-15-43(18-29(27)47-33(31)41-20-40-32)30(44)4-3-14-38-23-6-10-25(11-7-23)45-19-34(35,36)37/h5,8-9,12,16-17,20,23,25,38H,3-4,6-7,10-11,13-15,18-19H2,1-2H3,(H,40,41,42).
What are the key properties of 1-[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]butan-1-one?
1-[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]butan-1-one has a molecular weight of 668.79 g/mol, XLogP of 7.38, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]butan-1-one is sourced from PubChem (CID 167459293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).