1-(carboxymethyl)-4-[(sulfinatoamino)methyl]benzene;[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide;4-piperazin-1-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

C42H45F6N10O7S4- — CID 158371482

About 1-(carboxymethyl)-4-[(sulfinatoamino)methyl]benzene;[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide;4-piperazin-1-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

1-(carboxymethyl)-4-[(sulfinatoamino)methyl]benzene;[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide;4-piperazin-1-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (PubChem CID 158371482) has the molecular formula C42H45F6N10O7S4- and a molecular weight of 1044.14 g/mol. Its IUPAC name is 1-(carboxymethyl)-4-[(sulfinatoamino)methyl]benzene;[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide;4-piperazin-1-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 1-(carboxymethyl)-4-[(sulfinatoamino)methyl]benzene;[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide;4-piperazin-1-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
• PubChem CID: 158371482
• Molecular Formula: C42H45F6N10O7S4-
• Molecular Weight: 1044.14 g/mol
• Exact Mass: 1043.23
• IUPAC Name: 1-(carboxymethyl)-4-[(sulfinatoamino)methyl]benzene;[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide;4-piperazin-1-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
• SMILES: FC(F)(F)Cc1cc2c(N3CCNCC3)ncnc2s1.NS(=O)(=O)Cc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1.O=C(O)Cc1ccc(CNS(=O)[O-])cc1
• InChI: InChI=1S/C21H22F3N5O3S2.C12H13F3N4S.C9H11NO4S/c22-21(23,24)11-16-10-17-19(26-13-27-20(17)33-16)29-7-5-28(6-8-29)18(30)9-14-1-3-15(4-2-14)12-34(25,31)32;13-12(14,15)6-8-5-9-10(17-7-18-11(9)20-8)19-3-1-16-2-4-19;11-9(12)5-7-1-3-8(4-2-7)6-10-15(13)14/h1-4,10,13H,5-9,11-12H2,(H2,25,31,32);5,7,16H,1-4,6H2;1-4,10H,5-6H2,(H,11,12)(H,13,14)/p-1
• InChIKey: DDNCALJKGMMNJT-UHFFFAOYSA-M
• XLogP: 4.88
• TPSA: 240.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1044.14
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(carboxymethyl)-4-[(sulfinatoamino)methyl]benzene;[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide;4-piperazin-1-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?

The IUPAC name of 1-(carboxymethyl)-4-[(sulfinatoamino)methyl]benzene;[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide;4-piperazin-1-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (CID 158371482) is 1-(carboxymethyl)-4-[(sulfinatoamino)methyl]benzene;[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide;4-piperazin-1-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.

What is the SMILES notation for 1-(carboxymethyl)-4-[(sulfinatoamino)methyl]benzene;[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide;4-piperazin-1-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?

The canonical SMILES for 1-(carboxymethyl)-4-[(sulfinatoamino)methyl]benzene;[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide;4-piperazin-1-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is FC(F)(F)Cc1cc2c(N3CCNCC3)ncnc2s1.NS(=O)(=O)Cc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1.O=C(O)Cc1ccc(CNS(=O)[O-])cc1.

What is the InChIKey of 1-(carboxymethyl)-4-[(sulfinatoamino)methyl]benzene;[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide;4-piperazin-1-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?

The InChIKey is DDNCALJKGMMNJT-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H22F3N5O3S2.C12H13F3N4S.C9H11NO4S/c22-21(23,24)11-16-10-17-19(26-13-27-20(17)33-16)29-7-5-28(6-8-29)18(30)9-14-1-3-15(4-2-14)12-34(25,31)32;13-12(14,15)6-8-5-9-10(17-7-18-11(9)20-8)19-3-1-16-2-4-19;11-9(12)5-7-1-3-8(4-2-7)6-10-15(13)14/h1-4,10,13H,5-9,11-12H2,(H2,25,31,32);5,7,16H,1-4,6H2;1-4,10H,5-6H2,(H,11,12)(H,13,14)/p-1.

What are the key properties of 1-(carboxymethyl)-4-[(sulfinatoamino)methyl]benzene;[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide;4-piperazin-1-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?

1-(carboxymethyl)-4-[(sulfinatoamino)methyl]benzene;[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide;4-piperazin-1-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine has a molecular weight of 1044.14 g/mol, XLogP of 4.88, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(carboxymethyl)-4-[(sulfinatoamino)methyl]benzene;[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide;4-piperazin-1-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 158371482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).