N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-prop-2-ynylmethanesulfonamide;2-[4-(ethylaminomethylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[N-methyl-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]anilino]acetonitrile;2-[4-[2-(propan-2-ylamino)ethylsulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone

C97H106ClF12N21O10S7 — CID 159697287

About N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-prop-2-ynylmethanesulfonamide;2-[4-(ethylaminomethylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[N-methyl-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]anilino]acetonitrile;2-[4-[2-(propan-2-ylamino)ethylsulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone

N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-prop-2-ynylmethanesulfonamide;2-[4-(ethylaminomethylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[N-methyl-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]anilino]acetonitrile;2-[4-[2-(propan-2-ylamino)ethylsulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 159697287) has the molecular formula C97H106ClF12N21O10S7 and a molecular weight of 2213.95 g/mol. Its IUPAC name is N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-prop-2-ynylmethanesulfonamide;2-[4-(ethylaminomethylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[N-methyl-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]anilino]acetonitrile;2-[4-[2-(propan-2-ylamino)ethylsulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-prop-2-ynylmethanesulfonamide;2-[4-(ethylaminomethylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[N-methyl-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]anilino]acetonitrile;2-[4-[2-(propan-2-ylamino)ethylsulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
• PubChem CID: 159697287
• Molecular Formula: C97H106ClF12N21O10S7
• Molecular Weight: 2213.95 g/mol
• Exact Mass: 2211.60
• IUPAC Name: N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-prop-2-ynylmethanesulfonamide;2-[4-(ethylaminomethylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[N-methyl-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]anilino]acetonitrile;2-[4-[2-(propan-2-ylamino)ethylsulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
• SMILES: C#CCN(c1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)c(Cl)c1)S(C)(=O)=O.CC(C)NCCS(=O)(=O)Cc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1.CCNCS(=O)(=O)Cc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1.CN(CC#N)c1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1
• InChI: InChI=1S/C26H32F3N5O3S2.C24H23ClF3N5O3S2.C24H28F3N5O3S2.C23H23F3N6OS/c1-18(2)30-7-12-39(36,37)16-20-5-3-19(4-6-20)13-23(35)33-8-10-34(11-9-33)24-22-14-21(15-26(27,28)29)38-25(22)32-17-31-24;1-3-6-33(38(2,35)36)17-5-4-16(20(25)12-17)11-21(34)31-7-9-32(10-8-31)22-19-13-18(14-24(26,27)28)37-23(19)30-15-29-22;1-2-28-16-37(34,35)14-18-5-3-17(4-6-18)11-21(33)31-7-9-32(10-8-31)22-20-12-19(13-24(25,26)27)36-23(20)30-15-29-22;1-30(7-6-27)17-4-2-16(3-5-17)12-20(33)31-8-10-32(11-9-31)21-19-13-18(14-23(24,25)26)34-22(19)29-15-28-21/h3-6,14,17-18,30H,7-13,15-16H2,1-2H3;1,4-5,12-13,15H,6-11,14H2,2H3;3-6,12,15,28H,2,7-11,13-14,16H2,1H3;2-5,13,15H,7-12,14H2,1H3
• InChIKey: MXEDRUVFIKOPRJ-UHFFFAOYSA-N
• XLogP: 14.16
• TPSA: 354.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 30
• Rotatable Bonds: 32
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2213.95
LogP ≤ 5	14.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-prop-2-ynylmethanesulfonamide;2-[4-(ethylaminomethylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[N-methyl-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]anilino]acetonitrile;2-[4-[2-(propan-2-ylamino)ethylsulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?

The IUPAC name of N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-prop-2-ynylmethanesulfonamide;2-[4-(ethylaminomethylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[N-methyl-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]anilino]acetonitrile;2-[4-[2-(propan-2-ylamino)ethylsulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 159697287) is N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-prop-2-ynylmethanesulfonamide;2-[4-(ethylaminomethylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[N-methyl-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]anilino]acetonitrile;2-[4-[2-(propan-2-ylamino)ethylsulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone.

What is the SMILES notation for N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-prop-2-ynylmethanesulfonamide;2-[4-(ethylaminomethylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[N-methyl-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]anilino]acetonitrile;2-[4-[2-(propan-2-ylamino)ethylsulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?

The canonical SMILES for N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-prop-2-ynylmethanesulfonamide;2-[4-(ethylaminomethylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[N-methyl-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]anilino]acetonitrile;2-[4-[2-(propan-2-ylamino)ethylsulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone is C#CCN(c1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)c(Cl)c1)S(C)(=O)=O.CC(C)NCCS(=O)(=O)Cc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1.CCNCS(=O)(=O)Cc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1.CN(CC#N)c1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1.

What is the InChIKey of N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-prop-2-ynylmethanesulfonamide;2-[4-(ethylaminomethylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[N-methyl-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]anilino]acetonitrile;2-[4-[2-(propan-2-ylamino)ethylsulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?

The InChIKey is MXEDRUVFIKOPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N5O3S2.C24H23ClF3N5O3S2.C24H28F3N5O3S2.C23H23F3N6OS/c1-18(2)30-7-12-39(36,37)16-20-5-3-19(4-6-20)13-23(35)33-8-10-34(11-9-33)24-22-14-21(15-26(27,28)29)38-25(22)32-17-31-24;1-3-6-33(38(2,35)36)17-5-4-16(20(25)12-17)11-21(34)31-7-9-32(10-8-31)22-19-13-18(14-24(26,27)28)37-23(19)30-15-29-22;1-2-28-16-37(34,35)14-18-5-3-17(4-6-18)11-21(33)31-7-9-32(10-8-31)22-20-12-19(13-24(25,26)27)36-23(20)30-15-29-22;1-30(7-6-27)17-4-2-16(3-5-17)12-20(33)31-8-10-32(11-9-31)21-19-13-18(14-23(24,25)26)34-22(19)29-15-28-21/h3-6,14,17-18,30H,7-13,15-16H2,1-2H3;1,4-5,12-13,15H,6-11,14H2,2H3;3-6,12,15,28H,2,7-11,13-14,16H2,1H3;2-5,13,15H,7-12,14H2,1H3.

What are the key properties of N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-prop-2-ynylmethanesulfonamide;2-[4-(ethylaminomethylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[N-methyl-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]anilino]acetonitrile;2-[4-[2-(propan-2-ylamino)ethylsulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?

N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-prop-2-ynylmethanesulfonamide;2-[4-(ethylaminomethylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[N-methyl-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]anilino]acetonitrile;2-[4-[2-(propan-2-ylamino)ethylsulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 2213.95 g/mol, XLogP of 14.16, 32 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-prop-2-ynylmethanesulfonamide;2-[4-(ethylaminomethylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[N-methyl-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]anilino]acetonitrile;2-[4-[2-(propan-2-ylamino)ethylsulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 159697287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).