4-[(4S)-4-methylazepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;phenylmethanamine

C22H27F3N4S — CID 142375232

IUPAC4-[(4S)-4-methylazepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;phenylmethanamine
SMILESC[C@H]1CCCN(c2ncnc3sc(CC(F)(F)F)cc23)CC1.NCc1ccccc1
InChIInChI=1S/C15H18F3N3S.C7H9N/c1-10-3-2-5-21(6-4-10)13-12-7-11(8-15(16,17)18)22-14(12)20-9-19-13;8-6-7-4-2-1-3-5-7/h7,9-10H,2-6,8H2,1H3;1-5H,6,8H2/t10-;/m0./s1
InChIKeyQFQINGBWHCNHPJ-PPHPATTJSA-N
MW436.55 g/mol
LogP5.57
Rot. Bonds3

About 4-[(4S)-4-methylazepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;phenylmethanamine

4-[(4S)-4-methylazepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;phenylmethanamine (PubChem CID 142375232) has the molecular formula C22H27F3N4S and a molecular weight of 436.55 g/mol. Its IUPAC name is 4-[(4S)-4-methylazepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;phenylmethanamine.

Molecular Properties

Compound Name4-[(4S)-4-methylazepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;phenylmethanamine
PubChem CID142375232
Molecular FormulaC22H27F3N4S
Molecular Weight436.55 g/mol
Exact Mass436.19
IUPAC Name4-[(4S)-4-methylazepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;phenylmethanamine
SMILESC[C@H]1CCCN(c2ncnc3sc(CC(F)(F)F)cc23)CC1.NCc1ccccc1
InChIInChI=1S/C15H18F3N3S.C7H9N/c1-10-3-2-5-21(6-4-10)13-12-7-11(8-15(16,17)18)22-14(12)20-9-19-13;8-6-7-4-2-1-3-5-7/h7,9-10H,2-6,8H2,1H3;1-5H,6,8H2/t10-;/m0./s1
InChIKeyQFQINGBWHCNHPJ-PPHPATTJSA-N
XLogP5.57
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-fluorophenyl)methyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine
CID 142375236
4-(4-benzylpiperazin-1-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 134352870
N,N-dimethyl-6-phenyl-5-[(4S)-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-yl]hexan-1-amine
CID 162608281
(4R)-N-(2-methylpropyl)-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine;(4S)-N-(2-methylpropyl)-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine
CID 160673489
(4R)-N-(pyridazin-4-ylmethyl)-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine
CID 135136064
N-ethyl-N-[1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide
CID 146646078
2-methyl-N-[(4S)-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-yl]indazol-4-amine
CID 135136044
2-methyl-N-[(4R)-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-yl]indazol-4-amine
CID 135136043
4-[(4aR,7aR)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 158489153
(4S)-N-[(1S)-1-(azetidin-3-yl)propyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine
CID 135135962
N-methyl-4-[[[1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-yl]amino]methyl]benzamide
CID 135136048
(4R)-N-[(3-methylimidazol-4-yl)methyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine
CID 135135875

Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-4-methylazepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;phenylmethanamine?
The IUPAC name of 4-[(4S)-4-methylazepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;phenylmethanamine (CID 142375232) is 4-[(4S)-4-methylazepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;phenylmethanamine.
What is the SMILES notation for 4-[(4S)-4-methylazepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;phenylmethanamine?
The canonical SMILES for 4-[(4S)-4-methylazepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;phenylmethanamine is C[C@H]1CCCN(c2ncnc3sc(CC(F)(F)F)cc23)CC1.NCc1ccccc1.
What is the InChIKey of 4-[(4S)-4-methylazepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;phenylmethanamine?
The InChIKey is QFQINGBWHCNHPJ-PPHPATTJSA-N. The full InChI is InChI=1S/C15H18F3N3S.C7H9N/c1-10-3-2-5-21(6-4-10)13-12-7-11(8-15(16,17)18)22-14(12)20-9-19-13;8-6-7-4-2-1-3-5-7/h7,9-10H,2-6,8H2,1H3;1-5H,6,8H2/t10-;/m0./s1.
What are the key properties of 4-[(4S)-4-methylazepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;phenylmethanamine?
4-[(4S)-4-methylazepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;phenylmethanamine has a molecular weight of 436.55 g/mol, XLogP of 5.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-4-methylazepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;phenylmethanamine is sourced from PubChem (CID 142375232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).