N-[3-[5-[2-amino-1-[5-[5-(2-aminopyrimidin-4-yl)-4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-2-yl]piperidin-2-yl]pyrimidin-1-ium-4-yl]-2-(1-cyclopropylpiperidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide

C51H45F6N12O4S4+ — CID 156748832

IUPACN-[3-[5-[2-amino-1-[5-[5-(2-aminopyrimidin-4-yl)-4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-2-yl]piperidin-2-yl]pyrimidin-1-ium-4-yl]-2-(1-cyclopropylpiperidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide
SMILESNc1nccc(-c2sc(C3CCC([n+]4ccc(-c5sc(C6CCN(C7CC7)CC6)nc5-c5cccc(NS(=O)(=O)c6cc(F)ccc6F)c5F)nc4N)NC3)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1
InChIInChI=1S/C51H44F6N12O4S4/c52-28-8-12-33(54)39(23-28)76(70,71)66-35-5-1-3-31(42(35)56)44-46(37-15-19-60-50(58)62-37)75-49(65-44)27-7-14-41(61-25-27)69-22-18-38(63-51(69)59)47-45(64-48(74-47)26-16-20-68(21-17-26)30-10-11-30)32-4-2-6-36(43(32)57)67-77(72,73)40-24-29(53)9-13-34(40)55/h1-6,8-9,12-13,15,18-19,22-24,26-27,30,41,59,61,66-67H,7,10-11,14,16-17,20-21,25H2,(H2,58,60,62)/p+1
InChIKeyHDXJEXPFAHYRMY-UHFFFAOYSA-O
MW1132.26 g/mol
LogP9.35
Rot. Bonds14

About N-[3-[5-[2-amino-1-[5-[5-(2-aminopyrimidin-4-yl)-4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-2-yl]piperidin-2-yl]pyrimidin-1-ium-4-yl]-2-(1-cyclopropylpiperidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide

N-[3-[5-[2-amino-1-[5-[5-(2-aminopyrimidin-4-yl)-4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-2-yl]piperidin-2-yl]pyrimidin-1-ium-4-yl]-2-(1-cyclopropylpiperidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide (PubChem CID 156748832) has the molecular formula C51H45F6N12O4S4+ and a molecular weight of 1132.26 g/mol. Its IUPAC name is N-[3-[5-[2-amino-1-[5-[5-(2-aminopyrimidin-4-yl)-4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-2-yl]piperidin-2-yl]pyrimidin-1-ium-4-yl]-2-(1-cyclopropylpiperidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[5-[2-amino-1-[5-[5-(2-aminopyrimidin-4-yl)-4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-2-yl]piperidin-2-yl]pyrimidin-1-ium-4-yl]-2-(1-cyclopropylpiperidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide
PubChem CID156748832
Molecular FormulaC51H45F6N12O4S4+
Molecular Weight1132.26 g/mol
Exact Mass1131.25
IUPAC NameN-[3-[5-[2-amino-1-[5-[5-(2-aminopyrimidin-4-yl)-4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-2-yl]piperidin-2-yl]pyrimidin-1-ium-4-yl]-2-(1-cyclopropylpiperidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide
SMILESNc1nccc(-c2sc(C3CCC([n+]4ccc(-c5sc(C6CCN(C7CC7)CC6)nc5-c5cccc(NS(=O)(=O)c6cc(F)ccc6F)c5F)nc4N)NC3)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1
InChIInChI=1S/C51H44F6N12O4S4/c52-28-8-12-33(54)39(23-28)76(70,71)66-35-5-1-3-31(42(35)56)44-46(37-15-19-60-50(58)62-37)75-49(65-44)27-7-14-41(61-25-27)69-22-18-38(63-51(69)59)47-45(64-48(74-47)26-16-20-68(21-17-26)30-10-11-30)32-4-2-6-36(43(32)57)67-77(72,73)40-24-29(53)9-13-34(40)55/h1-6,8-9,12-13,15,18-19,22-24,26-27,30,41,59,61,66-67H,7,10-11,14,16-17,20-21,25H2,(H2,58,60,62)/p+1
InChIKeyHDXJEXPFAHYRMY-UHFFFAOYSA-O
XLogP9.35
TPSA227.98 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001132.26
LogP ≤ 59.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[3-[5-[2-amino-1-[5-[5-(2-aminopyrimidin-4-yl)-4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-2-yl]piperidin-2-yl]pyrimidin-1-ium-4-yl]-2-(1-cyclopropylpiperidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-amino-1-[5-[5-(2-aminopyrimidin-4-yl)-4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-2-yl]piperidin-2-yl]pyrimidin-1-ium-4-yl]-2-(1-cyclopropylpiperidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide?
The IUPAC name of N-[3-[5-[2-amino-1-[5-[5-(2-aminopyrimidin-4-yl)-4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-2-yl]piperidin-2-yl]pyrimidin-1-ium-4-yl]-2-(1-cyclopropylpiperidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide (CID 156748832) is N-[3-[5-[2-amino-1-[5-[5-(2-aminopyrimidin-4-yl)-4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-2-yl]piperidin-2-yl]pyrimidin-1-ium-4-yl]-2-(1-cyclopropylpiperidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[5-[2-amino-1-[5-[5-(2-aminopyrimidin-4-yl)-4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-2-yl]piperidin-2-yl]pyrimidin-1-ium-4-yl]-2-(1-cyclopropylpiperidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide?
The canonical SMILES for N-[3-[5-[2-amino-1-[5-[5-(2-aminopyrimidin-4-yl)-4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-2-yl]piperidin-2-yl]pyrimidin-1-ium-4-yl]-2-(1-cyclopropylpiperidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide is Nc1nccc(-c2sc(C3CCC([n+]4ccc(-c5sc(C6CCN(C7CC7)CC6)nc5-c5cccc(NS(=O)(=O)c6cc(F)ccc6F)c5F)nc4N)NC3)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1.
What is the InChIKey of N-[3-[5-[2-amino-1-[5-[5-(2-aminopyrimidin-4-yl)-4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-2-yl]piperidin-2-yl]pyrimidin-1-ium-4-yl]-2-(1-cyclopropylpiperidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide?
The InChIKey is HDXJEXPFAHYRMY-UHFFFAOYSA-O. The full InChI is InChI=1S/C51H44F6N12O4S4/c52-28-8-12-33(54)39(23-28)76(70,71)66-35-5-1-3-31(42(35)56)44-46(37-15-19-60-50(58)62-37)75-49(65-44)27-7-14-41(61-25-27)69-22-18-38(63-51(69)59)47-45(64-48(74-47)26-16-20-68(21-17-26)30-10-11-30)32-4-2-6-36(43(32)57)67-77(72,73)40-24-29(53)9-13-34(40)55/h1-6,8-9,12-13,15,18-19,22-24,26-27,30,41,59,61,66-67H,7,10-11,14,16-17,20-21,25H2,(H2,58,60,62)/p+1.
What are the key properties of N-[3-[5-[2-amino-1-[5-[5-(2-aminopyrimidin-4-yl)-4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-2-yl]piperidin-2-yl]pyrimidin-1-ium-4-yl]-2-(1-cyclopropylpiperidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide?
N-[3-[5-[2-amino-1-[5-[5-(2-aminopyrimidin-4-yl)-4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-2-yl]piperidin-2-yl]pyrimidin-1-ium-4-yl]-2-(1-cyclopropylpiperidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide has a molecular weight of 1132.26 g/mol, XLogP of 9.35, 14 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[2-amino-1-[5-[5-(2-aminopyrimidin-4-yl)-4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-2-yl]piperidin-2-yl]pyrimidin-1-ium-4-yl]-2-(1-cyclopropylpiperidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 156748832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).