(4S)-N-[(1R)-1-(2-methyl-3,4-dihydropyrazol-4-yl)ethyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine

C20H27F3N6S — CID 166750097

IUPAC(4S)-N-[(1R)-1-(2-methyl-3,4-dihydropyrazol-4-yl)ethyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine
SMILESC[C@@H](N[C@H]1CCCN(c2ncnc3sc(CC(F)(F)F)cc23)CC1)C1C=NN(C)C1
InChIInChI=1S/C20H27F3N6S/c1-13(14-10-26-28(2)11-14)27-15-4-3-6-29(7-5-15)18-17-8-16(9-20(21,22)23)30-19(17)25-12-24-18/h8,10,12-15,27H,3-7,9,11H2,1-2H3/t13-,14?,15+/m1/s1
InChIKeySCRXOSGZSLQDSM-LOWNFYCTSA-N
MW440.54 g/mol
LogP3.68
Rot. Bonds5

About (4S)-N-[(1R)-1-(2-methyl-3,4-dihydropyrazol-4-yl)ethyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine

(4S)-N-[(1R)-1-(2-methyl-3,4-dihydropyrazol-4-yl)ethyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine (PubChem CID 166750097) has the molecular formula C20H27F3N6S and a molecular weight of 440.54 g/mol. Its IUPAC name is (4S)-N-[(1R)-1-(2-methyl-3,4-dihydropyrazol-4-yl)ethyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine.

Molecular Properties

Compound Name(4S)-N-[(1R)-1-(2-methyl-3,4-dihydropyrazol-4-yl)ethyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine
PubChem CID166750097
Molecular FormulaC20H27F3N6S
Molecular Weight440.54 g/mol
Exact Mass440.20
IUPAC Name(4S)-N-[(1R)-1-(2-methyl-3,4-dihydropyrazol-4-yl)ethyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine
SMILESC[C@@H](N[C@H]1CCCN(c2ncnc3sc(CC(F)(F)F)cc23)CC1)C1C=NN(C)C1
InChIInChI=1S/C20H27F3N6S/c1-13(14-10-26-28(2)11-14)27-15-4-3-6-29(7-5-15)18-17-8-16(9-20(21,22)23)30-19(17)25-12-24-18/h8,10,12-15,27H,3-7,9,11H2,1-2H3/t13-,14?,15+/m1/s1
InChIKeySCRXOSGZSLQDSM-LOWNFYCTSA-N
XLogP3.68
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4S)-N-[(1R)-1-(2-methyl-3,4-dihydropyrazol-4-yl)ethyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine with MolForge

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Related Compounds

(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
(4S)-N-[(1R)-1-(azetidin-3-yl)-2-methylpropyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine
CID 135135956
(4R)-N-[(1R)-1-(azetidin-3-yl)-2-methylpropyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine
CID 135135959
N,3-dimethyl-2-[[1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-yl]amino]butanamide
CID 142375224
(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
(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
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
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
(4R)-N-(pyridazin-4-ylmethyl)-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine
CID 135136064
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
N-[(3-fluorophenyl)methyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine
CID 142375236
N-methyl-4-[[[1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-yl]amino]methyl]benzamide
CID 135136048

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(1R)-1-(2-methyl-3,4-dihydropyrazol-4-yl)ethyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine?
The IUPAC name of (4S)-N-[(1R)-1-(2-methyl-3,4-dihydropyrazol-4-yl)ethyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine (CID 166750097) is (4S)-N-[(1R)-1-(2-methyl-3,4-dihydropyrazol-4-yl)ethyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine.
What is the SMILES notation for (4S)-N-[(1R)-1-(2-methyl-3,4-dihydropyrazol-4-yl)ethyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine?
The canonical SMILES for (4S)-N-[(1R)-1-(2-methyl-3,4-dihydropyrazol-4-yl)ethyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine is C[C@@H](N[C@H]1CCCN(c2ncnc3sc(CC(F)(F)F)cc23)CC1)C1C=NN(C)C1.
What is the InChIKey of (4S)-N-[(1R)-1-(2-methyl-3,4-dihydropyrazol-4-yl)ethyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine?
The InChIKey is SCRXOSGZSLQDSM-LOWNFYCTSA-N. The full InChI is InChI=1S/C20H27F3N6S/c1-13(14-10-26-28(2)11-14)27-15-4-3-6-29(7-5-15)18-17-8-16(9-20(21,22)23)30-19(17)25-12-24-18/h8,10,12-15,27H,3-7,9,11H2,1-2H3/t13-,14?,15+/m1/s1.
What are the key properties of (4S)-N-[(1R)-1-(2-methyl-3,4-dihydropyrazol-4-yl)ethyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine?
(4S)-N-[(1R)-1-(2-methyl-3,4-dihydropyrazol-4-yl)ethyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine has a molecular weight of 440.54 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[(1R)-1-(2-methyl-3,4-dihydropyrazol-4-yl)ethyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine is sourced from PubChem (CID 166750097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).