N-phenyl-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-amine

C21H21F3N4S — CID 162573807

IUPACN-phenyl-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-amine
SMILESFC(F)(F)Cc1cc2c(N3CC4(CCC(Nc5ccccc5)C4)C3)ncnc2s1
InChIInChI=1S/C21H21F3N4S/c22-21(23,24)10-16-8-17-18(25-13-26-19(17)29-16)28-11-20(12-28)7-6-15(9-20)27-14-4-2-1-3-5-14/h1-5,8,13,15,27H,6-7,9-12H2
InChIKeyZPYILGXBBMDVGZ-UHFFFAOYSA-N
MW418.49 g/mol
LogP5.27
Rot. Bonds4

About N-phenyl-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-amine

N-phenyl-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-amine (PubChem CID 162573807) has the molecular formula C21H21F3N4S and a molecular weight of 418.49 g/mol. Its IUPAC name is N-phenyl-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-amine.

Molecular Properties

Compound NameN-phenyl-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-amine
PubChem CID162573807
Molecular FormulaC21H21F3N4S
Molecular Weight418.49 g/mol
Exact Mass418.14
IUPAC NameN-phenyl-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-amine
SMILESFC(F)(F)Cc1cc2c(N3CC4(CCC(Nc5ccccc5)C4)C3)ncnc2s1
InChIInChI=1S/C21H21F3N4S/c22-21(23,24)10-16-8-17-18(25-13-26-19(17)29-16)28-11-20(12-28)7-6-15(9-20)27-14-4-2-1-3-5-14/h1-5,8,13,15,27H,6-7,9-12H2
InChIKeyZPYILGXBBMDVGZ-UHFFFAOYSA-N
XLogP5.27
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(8R)-N-phenyl-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-amine
CID 167343638
2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-N-phenyl-2-azaspiro[3.4]octan-6-amine
CID 164965316
2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-N-phenyl-2-azaspiro[3.4]octan-6-amine;molecular hydrogen
CID 164965315
5-[[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-yl]amino]methyl]-1,3-dihydrobenzimidazol-2-one
CID 148622826
3-methyl-N-[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]benzotriazol-5-amine
CID 162573838
morpholin-4-yl-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]amino]phenyl]methanone
CID 164823949
molecular hydrogen;N-[4-(1H-1,2,4-triazol-5-yl)phenyl]-6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-amine
CID 164998842
4-(2,7-diazaspiro[3.5]nonan-2-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 129286109
4-[[2-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-yl]amino]-N-methylbenzamide
CID 146802846
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-(4-benzylpiperazin-1-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 134352870
5-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]-3H-1,3-benzoxazol-2-one
CID 152958046

Frequently Asked Questions

What is the IUPAC name of N-phenyl-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-amine?
The IUPAC name of N-phenyl-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-amine (CID 162573807) is N-phenyl-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-amine.
What is the SMILES notation for N-phenyl-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-amine?
The canonical SMILES for N-phenyl-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-amine is FC(F)(F)Cc1cc2c(N3CC4(CCC(Nc5ccccc5)C4)C3)ncnc2s1.
What is the InChIKey of N-phenyl-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-amine?
The InChIKey is ZPYILGXBBMDVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4S/c22-21(23,24)10-16-8-17-18(25-13-26-19(17)29-16)28-11-20(12-28)7-6-15(9-20)27-14-4-2-1-3-5-14/h1-5,8,13,15,27H,6-7,9-12H2.
What are the key properties of N-phenyl-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-amine?
N-phenyl-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-amine has a molecular weight of 418.49 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-amine is sourced from PubChem (CID 162573807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).