(4R)-N-(pyridazin-4-ylmethyl)-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine

C19H21F3N6S — CID 135136064

IUPAC(4R)-N-(pyridazin-4-ylmethyl)-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine
SMILESFC(F)(F)Cc1cc2c(N3CCC[C@@H](NCc4ccnnc4)CC3)ncnc2s1
InChIInChI=1S/C19H21F3N6S/c20-19(21,22)9-15-8-16-17(24-12-25-18(16)29-15)28-6-1-2-14(4-7-28)23-10-13-3-5-26-27-11-13/h3,5,8,11-12,14,23H,1-2,4,6-7,9-10H2/t14-/m1/s1
InChIKeyAZDGCOKBDXKNLV-CQSZACIVSA-N
MW422.48 g/mol
LogP3.73
Rot. Bonds5

About (4R)-N-(pyridazin-4-ylmethyl)-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine

(4R)-N-(pyridazin-4-ylmethyl)-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine (PubChem CID 135136064) has the molecular formula C19H21F3N6S and a molecular weight of 422.48 g/mol. Its IUPAC name is (4R)-N-(pyridazin-4-ylmethyl)-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine.

Molecular Properties

Compound Name(4R)-N-(pyridazin-4-ylmethyl)-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine
PubChem CID135136064
Molecular FormulaC19H21F3N6S
Molecular Weight422.48 g/mol
Exact Mass422.15
IUPAC Name(4R)-N-(pyridazin-4-ylmethyl)-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine
SMILESFC(F)(F)Cc1cc2c(N3CCC[C@@H](NCc4ccnnc4)CC3)ncnc2s1
InChIInChI=1S/C19H21F3N6S/c20-19(21,22)9-15-8-16-17(24-12-25-18(16)29-15)28-6-1-2-14(4-7-28)23-10-13-3-5-26-27-11-13/h3,5,8,11-12,14,23H,1-2,4,6-7,9-10H2/t14-/m1/s1
InChIKeyAZDGCOKBDXKNLV-CQSZACIVSA-N
XLogP3.73
TPSA66.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
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-(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-[(3-methylimidazol-4-yl)methyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine
CID 135135875
4-[(4S)-4-methylazepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;phenylmethanamine
CID 142375232
(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
(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-[(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-[(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
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

Frequently Asked Questions

What is the IUPAC name of (4R)-N-(pyridazin-4-ylmethyl)-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine?
The IUPAC name of (4R)-N-(pyridazin-4-ylmethyl)-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine (CID 135136064) is (4R)-N-(pyridazin-4-ylmethyl)-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine.
What is the SMILES notation for (4R)-N-(pyridazin-4-ylmethyl)-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine?
The canonical SMILES for (4R)-N-(pyridazin-4-ylmethyl)-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine is FC(F)(F)Cc1cc2c(N3CCC[C@@H](NCc4ccnnc4)CC3)ncnc2s1.
What is the InChIKey of (4R)-N-(pyridazin-4-ylmethyl)-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine?
The InChIKey is AZDGCOKBDXKNLV-CQSZACIVSA-N. The full InChI is InChI=1S/C19H21F3N6S/c20-19(21,22)9-15-8-16-17(24-12-25-18(16)29-15)28-6-1-2-14(4-7-28)23-10-13-3-5-26-27-11-13/h3,5,8,11-12,14,23H,1-2,4,6-7,9-10H2/t14-/m1/s1.
What are the key properties of (4R)-N-(pyridazin-4-ylmethyl)-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine?
(4R)-N-(pyridazin-4-ylmethyl)-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine has a molecular weight of 422.48 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-(pyridazin-4-ylmethyl)-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine is sourced from PubChem (CID 135136064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).