(4S)-N-[(1S)-1-(azetidin-3-yl)propyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine

C20H28F3N5S — CID 135135962

IUPAC(4S)-N-[(1S)-1-(azetidin-3-yl)propyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine
SMILESCC[C@H](N[C@H]1CCCN(c2ncnc3sc(CC(F)(F)F)cc23)CC1)C1CNC1
InChIInChI=1S/C20H28F3N5S/c1-2-17(13-10-24-11-13)27-14-4-3-6-28(7-5-14)18-16-8-15(9-20(21,22)23)29-19(16)26-12-25-18/h8,12-14,17,24,27H,2-7,9-11H2,1H3/t14-,17-/m0/s1
InChIKeyXHJDLADNSRPURH-YOEHRIQHSA-N
MW427.54 g/mol
LogP3.74
Rot. Bonds6

About (4S)-N-[(1S)-1-(azetidin-3-yl)propyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine

(4S)-N-[(1S)-1-(azetidin-3-yl)propyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine (PubChem CID 135135962) has the molecular formula C20H28F3N5S and a molecular weight of 427.54 g/mol. Its IUPAC name is (4S)-N-[(1S)-1-(azetidin-3-yl)propyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine.

Molecular Properties

Compound Name(4S)-N-[(1S)-1-(azetidin-3-yl)propyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine
PubChem CID135135962
Molecular FormulaC20H28F3N5S
Molecular Weight427.54 g/mol
Exact Mass427.20
IUPAC Name(4S)-N-[(1S)-1-(azetidin-3-yl)propyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine
SMILESCC[C@H](N[C@H]1CCCN(c2ncnc3sc(CC(F)(F)F)cc23)CC1)C1CNC1
InChIInChI=1S/C20H28F3N5S/c1-2-17(13-10-24-11-13)27-14-4-3-6-28(7-5-14)18-16-8-15(9-20(21,22)23)29-19(16)26-12-25-18/h8,12-14,17,24,27H,2-7,9-11H2,1H3/t14-,17-/m0/s1
InChIKeyXHJDLADNSRPURH-YOEHRIQHSA-N
XLogP3.74
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S)-N-[(1S)-1-(azetidin-3-yl)propyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine with MolForge

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Related Compounds

(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
(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-(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
N,3-dimethyl-2-[[1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-yl]amino]butanamide
CID 142375224
(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
(4R)-N-(pyridazin-4-ylmethyl)-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine
CID 135136064
4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 134364872
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
N-[(3-fluorophenyl)methyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine
CID 142375236
4-[(4S)-4-methylazepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;phenylmethanamine
CID 142375232

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(1S)-1-(azetidin-3-yl)propyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine?
The IUPAC name of (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) is (4S)-N-[(1S)-1-(azetidin-3-yl)propyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine.
What is the SMILES notation for (4S)-N-[(1S)-1-(azetidin-3-yl)propyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine?
The canonical SMILES for (4S)-N-[(1S)-1-(azetidin-3-yl)propyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine is CC[C@H](N[C@H]1CCCN(c2ncnc3sc(CC(F)(F)F)cc23)CC1)C1CNC1.
What is the InChIKey of (4S)-N-[(1S)-1-(azetidin-3-yl)propyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine?
The InChIKey is XHJDLADNSRPURH-YOEHRIQHSA-N. The full InChI is InChI=1S/C20H28F3N5S/c1-2-17(13-10-24-11-13)27-14-4-3-6-28(7-5-14)18-16-8-15(9-20(21,22)23)29-19(16)26-12-25-18/h8,12-14,17,24,27H,2-7,9-11H2,1H3/t14-,17-/m0/s1.
What are the key properties of (4S)-N-[(1S)-1-(azetidin-3-yl)propyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine?
(4S)-N-[(1S)-1-(azetidin-3-yl)propyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine has a molecular weight of 427.54 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[(1S)-1-(azetidin-3-yl)propyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine is sourced from PubChem (CID 135135962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).