N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-propan-2-ylmethanesulfonamide

C24H28F3N5O3S2 — CID 90453156

IUPACN-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-propan-2-ylmethanesulfonamide
SMILESCC(C)N(c1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1)S(C)(=O)=O
InChIInChI=1S/C24H28F3N5O3S2/c1-16(2)32(37(3,34)35)18-6-4-17(5-7-18)12-21(33)30-8-10-31(11-9-30)22-20-13-19(14-24(25,26)27)36-23(20)29-15-28-22/h4-7,13,15-16H,8-12,14H2,1-3H3
InChIKeyURNTWCOFKFBDPZ-UHFFFAOYSA-N
MW555.65 g/mol
LogP3.86
Rot. Bonds7

About N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-propan-2-ylmethanesulfonamide

N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-propan-2-ylmethanesulfonamide (PubChem CID 90453156) has the molecular formula C24H28F3N5O3S2 and a molecular weight of 555.65 g/mol. Its IUPAC name is N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-propan-2-ylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-propan-2-ylmethanesulfonamide
PubChem CID90453156
Molecular FormulaC24H28F3N5O3S2
Molecular Weight555.65 g/mol
Exact Mass555.16
IUPAC NameN-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-propan-2-ylmethanesulfonamide
SMILESCC(C)N(c1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1)S(C)(=O)=O
InChIInChI=1S/C24H28F3N5O3S2/c1-16(2)32(37(3,34)35)18-6-4-17(5-7-18)12-21(33)30-8-10-31(11-9-30)22-20-13-19(14-24(25,26)27)36-23(20)29-15-28-22/h4-7,13,15-16H,8-12,14H2,1-3H3
InChIKeyURNTWCOFKFBDPZ-UHFFFAOYSA-N
XLogP3.86
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.65
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-propan-2-ylmethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-propan-2-ylmethanesulfonamide?
The IUPAC name of N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-propan-2-ylmethanesulfonamide (CID 90453156) is N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-propan-2-ylmethanesulfonamide.
What is the SMILES notation for N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-propan-2-ylmethanesulfonamide?
The canonical SMILES for N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-propan-2-ylmethanesulfonamide is CC(C)N(c1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1)S(C)(=O)=O.
What is the InChIKey of N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-propan-2-ylmethanesulfonamide?
The InChIKey is URNTWCOFKFBDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O3S2/c1-16(2)32(37(3,34)35)18-6-4-17(5-7-18)12-21(33)30-8-10-31(11-9-30)22-20-13-19(14-24(25,26)27)36-23(20)29-15-28-22/h4-7,13,15-16H,8-12,14H2,1-3H3.
What are the key properties of N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-propan-2-ylmethanesulfonamide?
N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-propan-2-ylmethanesulfonamide has a molecular weight of 555.65 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-propan-2-ylmethanesulfonamide is sourced from PubChem (CID 90453156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).