(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

C21H30F3N5S — CID 135135956

IUPAC(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
SMILESCC(C)[C@@H](N[C@H]1CCCN(c2ncnc3sc(CC(F)(F)F)cc23)CC1)C1CNC1
InChIInChI=1S/C21H30F3N5S/c1-13(2)18(14-10-25-11-14)28-15-4-3-6-29(7-5-15)19-17-8-16(9-21(22,23)24)30-20(17)27-12-26-19/h8,12-15,18,25,28H,3-7,9-11H2,1-2H3/t15-,18+/m0/s1
InChIKeyMDEKJJDOLHSLPS-MAUKXSAKSA-N
MW441.57 g/mol
LogP3.99
Rot. Bonds6

About (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

(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 (PubChem CID 135135956) has the molecular formula C21H30F3N5S and a molecular weight of 441.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135135956
Molecular FormulaC21H30F3N5S
Molecular Weight441.57 g/mol
Exact Mass441.22
IUPAC Name(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
SMILESCC(C)[C@@H](N[C@H]1CCCN(c2ncnc3sc(CC(F)(F)F)cc23)CC1)C1CNC1
InChIInChI=1S/C21H30F3N5S/c1-13(2)18(14-10-25-11-14)28-15-4-3-6-29(7-5-15)19-17-8-16(9-21(22,23)24)30-20(17)27-12-26-19/h8,12-15,18,25,28H,3-7,9-11H2,1-2H3/t15-,18+/m0/s1
InChIKeyMDEKJJDOLHSLPS-MAUKXSAKSA-N
XLogP3.99
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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-(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
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-[(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
(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-(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
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-(azetidin-3-yl)-2-methylpropyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@@H](N[C@H]1CCCN(c2ncnc3sc(CC(F)(F)F)cc23)CC1)C1CNC1.
What is the InChIKey of (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?
The InChIKey is MDEKJJDOLHSLPS-MAUKXSAKSA-N. The full InChI is InChI=1S/C21H30F3N5S/c1-13(2)18(14-10-25-11-14)28-15-4-3-6-29(7-5-15)19-17-8-16(9-21(22,23)24)30-20(17)27-12-26-19/h8,12-15,18,25,28H,3-7,9-11H2,1-2H3/t15-,18+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 441.57 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135135956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).