N-[1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide

C30H38F3N7O3S2 — CID 148502048

IUPACN-[1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide
SMILESCC(CN1CCN(S(C)(=O)=O)CC1)NC(=O)c1ccc(NC2CC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1
InChIInChI=1S/C30H38F3N7O3S2/c1-20(17-38-9-11-40(12-10-38)45(2,42)43)36-27(41)21-3-5-22(6-4-21)37-23-14-29(15-23)7-8-39(18-29)26-25-13-24(16-30(31,32)33)44-28(25)35-19-34-26/h3-6,13,19-20,23,37H,7-12,14-18H2,1-2H3,(H,36,41)
InChIKeyMKVLYANHVBOOAK-UHFFFAOYSA-N
MW665.81 g/mol
LogP3.96
Rot. Bonds9

About N-[1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide

N-[1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide (PubChem CID 148502048) has the molecular formula C30H38F3N7O3S2 and a molecular weight of 665.81 g/mol. Its IUPAC name is N-[1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide
PubChem CID148502048
Molecular FormulaC30H38F3N7O3S2
Molecular Weight665.81 g/mol
Exact Mass665.24
IUPAC NameN-[1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide
SMILESCC(CN1CCN(S(C)(=O)=O)CC1)NC(=O)c1ccc(NC2CC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1
InChIInChI=1S/C30H38F3N7O3S2/c1-20(17-38-9-11-40(12-10-38)45(2,42)43)36-27(41)21-3-5-22(6-4-21)37-23-14-29(15-23)7-8-39(18-29)26-25-13-24(16-30(31,32)33)44-28(25)35-19-34-26/h3-6,13,19-20,23,37H,7-12,14-18H2,1-2H3,(H,36,41)
InChIKeyMKVLYANHVBOOAK-UHFFFAOYSA-N
XLogP3.96
TPSA110.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.81
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide?
The IUPAC name of N-[1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide (CID 148502048) is N-[1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide.
What is the SMILES notation for N-[1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide?
The canonical SMILES for N-[1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide is CC(CN1CCN(S(C)(=O)=O)CC1)NC(=O)c1ccc(NC2CC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1.
What is the InChIKey of N-[1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide?
The InChIKey is MKVLYANHVBOOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F3N7O3S2/c1-20(17-38-9-11-40(12-10-38)45(2,42)43)36-27(41)21-3-5-22(6-4-21)37-23-14-29(15-23)7-8-39(18-29)26-25-13-24(16-30(31,32)33)44-28(25)35-19-34-26/h3-6,13,19-20,23,37H,7-12,14-18H2,1-2H3,(H,36,41).
What are the key properties of N-[1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide?
N-[1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide has a molecular weight of 665.81 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide is sourced from PubChem (CID 148502048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).