N-[2-chloro-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]methanesulfonamide

C23H25ClF3N5O2S2 — CID 167314600

IUPACN-[2-chloro-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(CN2CCC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1Cl
InChIInChI=1S/C23H25ClF3N5O2S2/c1-36(33,34)30-19-3-2-15(8-18(19)24)11-31-6-4-22(12-31)5-7-32(13-22)20-17-9-16(10-23(25,26)27)35-21(17)29-14-28-20/h2-3,8-9,14,30H,4-7,10-13H2,1H3
InChIKeyRBKDVVRVAPDKCU-UHFFFAOYSA-N
MW560.07 g/mol
LogP4.92
Rot. Bonds6

About N-[2-chloro-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]methanesulfonamide

N-[2-chloro-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]methanesulfonamide (PubChem CID 167314600) has the molecular formula C23H25ClF3N5O2S2 and a molecular weight of 560.07 g/mol. Its IUPAC name is N-[2-chloro-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]methanesulfonamide
PubChem CID167314600
Molecular FormulaC23H25ClF3N5O2S2
Molecular Weight560.07 g/mol
Exact Mass559.11
IUPAC NameN-[2-chloro-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(CN2CCC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1Cl
InChIInChI=1S/C23H25ClF3N5O2S2/c1-36(33,34)30-19-3-2-15(8-18(19)24)11-31-6-4-22(12-31)5-7-32(13-22)20-17-9-16(10-23(25,26)27)35-21(17)29-14-28-20/h2-3,8-9,14,30H,4-7,10-13H2,1H3
InChIKeyRBKDVVRVAPDKCU-UHFFFAOYSA-N
XLogP4.92
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.07
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-chloro-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]methanesulfonamide with MolForge

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Related Compounds

N-methyl-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]aniline
CID 129301536
4-[7-[(2-chloro-4-methylsulfonylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 129286054
4-[7-(3H-inden-5-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 158243966
4-[3-chloro-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]morpholine
CID 134230040
2-[3-fluoro-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]acetonitrile
CID 134241482
4-[(5R)-7-(2-phenylethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 139315065
4-[2-[(4-methylsulfonylphenyl)methyl]-6-azaspiro[3.4]octan-6-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 165052276
4-[7-[(1-methylindol-6-yl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 150092643
4-[2-(2,2-dimethylpropyl)-2,7-diazaspiro[3.5]nonan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 129286022
4-[7-[[4-(2-fluoropropan-2-yl)cyclohexyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 163809976
3-chloro-N-methyl-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide
CID 147293367
3-[[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]phenyl]methyl]-1,3-oxazolidin-2-one
CID 165055434

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-chloro-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]methanesulfonamide (CID 167314600) is N-[2-chloro-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-chloro-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-chloro-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(CN2CCC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1Cl.
What is the InChIKey of N-[2-chloro-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]methanesulfonamide?
The InChIKey is RBKDVVRVAPDKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF3N5O2S2/c1-36(33,34)30-19-3-2-15(8-18(19)24)11-31-6-4-22(12-31)5-7-32(13-22)20-17-9-16(10-23(25,26)27)35-21(17)29-14-28-20/h2-3,8-9,14,30H,4-7,10-13H2,1H3.
What are the key properties of N-[2-chloro-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]methanesulfonamide?
N-[2-chloro-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]methanesulfonamide has a molecular weight of 560.07 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 167314600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).