4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-4-hydroxy-N,N-dimethylcyclohexane-1-carboxamide;2-methoxy-1-[4-[8-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[1,2-a]pyrazin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;6-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C69H77F9N16O4S — CID 165071895

IUPAC4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-4-hydroxy-N,N-dimethylcyclohexane-1-carboxamide;2-methoxy-1-[4-[8-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[1,2-a]pyrazin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;6-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESC=C(C)N1CCN(c2cc3c(N[C@H](C)c4cccc(C(F)(F)F)c4)ncnn3c2)CC1.COCC(=O)N1CC=C(c2cnc3c(N[C@H](C)c4cccc(C(F)(F)F)c4)nccn23)CC1.C[C@@H](Nc1ncnc2sc(C3(O)CCC(C(=O)N(C)C)CC3)cc12)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C24H28F3N5O2S.C23H24F3N5O2.C22H25F3N6/c1-13(15-8-16(24(25,26)27)10-17(28)9-15)31-20-18-11-19(35-21(18)30-12-29-20)23(34)6-4-14(5-7-23)22(33)32(2)3;1-15(17-4-3-5-18(12-17)23(24,25)26)29-21-22-28-13-19(31(22)11-8-27-21)16-6-9-30(10-7-16)20(32)14-33-2;1-15(2)29-7-9-30(10-8-29)19-12-20-21(26-14-27-31(20)13-19)28-16(3)17-5-4-6-18(11-17)22(23,24)25/h8-14,34H,4-7,28H2,1-3H3,(H,29,30,31);3-6,8,11-13,15H,7,9-10,14H2,1-2H3,(H,27,29);4-6,11-14,16H,1,7-10H2,2-3H3,(H,26,27,28)/t13-,14?,23?;15-;16-/m111/s1
InChIKeySXDPZZUMAAFZQX-HJPKJORASA-N
MW1397.53 g/mol
LogP13.69
Rot. Bonds16

About 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-4-hydroxy-N,N-dimethylcyclohexane-1-carboxamide;2-methoxy-1-[4-[8-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[1,2-a]pyrazin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;6-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-4-hydroxy-N,N-dimethylcyclohexane-1-carboxamide;2-methoxy-1-[4-[8-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[1,2-a]pyrazin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;6-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 165071895) has the molecular formula C69H77F9N16O4S and a molecular weight of 1397.53 g/mol. Its IUPAC name is 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-4-hydroxy-N,N-dimethylcyclohexane-1-carboxamide;2-methoxy-1-[4-[8-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[1,2-a]pyrazin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;6-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-4-hydroxy-N,N-dimethylcyclohexane-1-carboxamide;2-methoxy-1-[4-[8-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[1,2-a]pyrazin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;6-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID165071895
Molecular FormulaC69H77F9N16O4S
Molecular Weight1397.53 g/mol
Exact Mass1396.59
IUPAC Name4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-4-hydroxy-N,N-dimethylcyclohexane-1-carboxamide;2-methoxy-1-[4-[8-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[1,2-a]pyrazin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;6-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESC=C(C)N1CCN(c2cc3c(N[C@H](C)c4cccc(C(F)(F)F)c4)ncnn3c2)CC1.COCC(=O)N1CC=C(c2cnc3c(N[C@H](C)c4cccc(C(F)(F)F)c4)nccn23)CC1.C[C@@H](Nc1ncnc2sc(C3(O)CCC(C(=O)N(C)C)CC3)cc12)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C24H28F3N5O2S.C23H24F3N5O2.C22H25F3N6/c1-13(15-8-16(24(25,26)27)10-17(28)9-15)31-20-18-11-19(35-21(18)30-12-29-20)23(34)6-4-14(5-7-23)22(33)32(2)3;1-15(17-4-3-5-18(12-17)23(24,25)26)29-21-22-28-13-19(31(22)11-8-27-21)16-6-9-30(10-7-16)20(32)14-33-2;1-15(2)29-7-9-30(10-8-29)19-12-20-21(26-14-27-31(20)13-19)28-16(3)17-5-4-6-18(11-17)22(23,24)25/h8-14,34H,4-7,28H2,1-3H3,(H,29,30,31);3-6,8,11-13,15H,7,9-10,14H2,1-2H3,(H,27,29);4-6,11-14,16H,1,7-10H2,2-3H3,(H,26,27,28)/t13-,14?,23?;15-;16-/m111/s1
InChIKeySXDPZZUMAAFZQX-HJPKJORASA-N
XLogP13.69
TPSA224.83 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001397.53
LogP ≤ 513.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-4-hydroxy-N,N-dimethylcyclohexane-1-carboxamide;2-methoxy-1-[4-[8-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[1,2-a]pyrazin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;6-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine with MolForge

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Related Compounds

4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-4-hydroxy-N,N-dimethylcyclohexane-1-carboxamide;6-(cyclohexen-1-yl)-2-methoxy-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-methoxy-1-[4-[8-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[1,2-a]pyrazin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]-morpholin-4-ylmethanone
CID 165065223
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloropyrrolo[2,1-f][1,2,4]triazin-6-yl]-morpholin-4-ylmethanone;1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-[1-(dimethylamino)ethenyl]cyclohexan-1-ol;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
CID 165091568
1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-4-methylcyclohexan-1-ol;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)thieno[2,3-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)thieno[3,2-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-[1-(3-methoxyprop-1-en-2-yl)-3,6-dihydro-2H-pyridin-4-yl]thieno[2,3-d]pyrimidin-4-amine;6-piperidin-1-yl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 165092701
[8-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]imidazo[1,2-a]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone;1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-4-methylcyclohexan-1-ol;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)thieno[3,2-d]pyrimidin-4-amine;4-methyl-1-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-6-yl]cyclohexan-1-ol;6-piperidin-1-yl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 165110860

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-4-hydroxy-N,N-dimethylcyclohexane-1-carboxamide;2-methoxy-1-[4-[8-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[1,2-a]pyrazin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;6-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-4-hydroxy-N,N-dimethylcyclohexane-1-carboxamide;2-methoxy-1-[4-[8-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[1,2-a]pyrazin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;6-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 165071895) is 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-4-hydroxy-N,N-dimethylcyclohexane-1-carboxamide;2-methoxy-1-[4-[8-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[1,2-a]pyrazin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;6-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-4-hydroxy-N,N-dimethylcyclohexane-1-carboxamide;2-methoxy-1-[4-[8-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[1,2-a]pyrazin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;6-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-4-hydroxy-N,N-dimethylcyclohexane-1-carboxamide;2-methoxy-1-[4-[8-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[1,2-a]pyrazin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;6-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is C=C(C)N1CCN(c2cc3c(N[C@H](C)c4cccc(C(F)(F)F)c4)ncnn3c2)CC1.COCC(=O)N1CC=C(c2cnc3c(N[C@H](C)c4cccc(C(F)(F)F)c4)nccn23)CC1.C[C@@H](Nc1ncnc2sc(C3(O)CCC(C(=O)N(C)C)CC3)cc12)c1cc(N)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-4-hydroxy-N,N-dimethylcyclohexane-1-carboxamide;2-methoxy-1-[4-[8-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[1,2-a]pyrazin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;6-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is SXDPZZUMAAFZQX-HJPKJORASA-N. The full InChI is InChI=1S/C24H28F3N5O2S.C23H24F3N5O2.C22H25F3N6/c1-13(15-8-16(24(25,26)27)10-17(28)9-15)31-20-18-11-19(35-21(18)30-12-29-20)23(34)6-4-14(5-7-23)22(33)32(2)3;1-15(17-4-3-5-18(12-17)23(24,25)26)29-21-22-28-13-19(31(22)11-8-27-21)16-6-9-30(10-7-16)20(32)14-33-2;1-15(2)29-7-9-30(10-8-29)19-12-20-21(26-14-27-31(20)13-19)28-16(3)17-5-4-6-18(11-17)22(23,24)25/h8-14,34H,4-7,28H2,1-3H3,(H,29,30,31);3-6,8,11-13,15H,7,9-10,14H2,1-2H3,(H,27,29);4-6,11-14,16H,1,7-10H2,2-3H3,(H,26,27,28)/t13-,14?,23?;15-;16-/m111/s1.
What are the key properties of 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-4-hydroxy-N,N-dimethylcyclohexane-1-carboxamide;2-methoxy-1-[4-[8-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[1,2-a]pyrazin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;6-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-4-hydroxy-N,N-dimethylcyclohexane-1-carboxamide;2-methoxy-1-[4-[8-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[1,2-a]pyrazin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;6-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 1397.53 g/mol, XLogP of 13.69, 16 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-4-hydroxy-N,N-dimethylcyclohexane-1-carboxamide;2-methoxy-1-[4-[8-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[1,2-a]pyrazin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;6-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 165071895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).