4-(azepan-1-yl)-N-[1-[[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]methyl]azetidin-3-yl]pyrimidin-2-amine

C25H28F3N5O2 — CID 66904528

IUPAC4-(azepan-1-yl)-N-[1-[[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]methyl]azetidin-3-yl]pyrimidin-2-amine
SMILESFC(F)(F)Oc1ccccc1-c1ccc(CN2CC(Nc3nccc(N4CCCCCC4)n3)C2)o1
InChIInChI=1S/C25H28F3N5O2/c26-25(27,28)35-22-8-4-3-7-20(22)21-10-9-19(34-21)17-32-15-18(16-32)30-24-29-12-11-23(31-24)33-13-5-1-2-6-14-33/h3-4,7-12,18H,1-2,5-6,13-17H2,(H,29,30,31)
InChIKeyMHTBIZZNBFUMIT-UHFFFAOYSA-N
MW487.53 g/mol
LogP5.31
Rot. Bonds7

About 4-(azepan-1-yl)-N-[1-[[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]methyl]azetidin-3-yl]pyrimidin-2-amine

4-(azepan-1-yl)-N-[1-[[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]methyl]azetidin-3-yl]pyrimidin-2-amine (PubChem CID 66904528) has the molecular formula C25H28F3N5O2 and a molecular weight of 487.53 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-[1-[[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]methyl]azetidin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-[1-[[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]methyl]azetidin-3-yl]pyrimidin-2-amine
PubChem CID66904528
Molecular FormulaC25H28F3N5O2
Molecular Weight487.53 g/mol
Exact Mass487.22
IUPAC Name4-(azepan-1-yl)-N-[1-[[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]methyl]azetidin-3-yl]pyrimidin-2-amine
SMILESFC(F)(F)Oc1ccccc1-c1ccc(CN2CC(Nc3nccc(N4CCCCCC4)n3)C2)o1
InChIInChI=1S/C25H28F3N5O2/c26-25(27,28)35-22-8-4-3-7-20(22)21-10-9-19(34-21)17-32-15-18(16-32)30-24-29-12-11-23(31-24)33-13-5-1-2-6-14-33/h3-4,7-12,18H,1-2,5-6,13-17H2,(H,29,30,31)
InChIKeyMHTBIZZNBFUMIT-UHFFFAOYSA-N
XLogP5.31
TPSA66.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.53
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(4-Aminopyrimidin-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 162670352
N-[2-[5-oxo-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-4-yl]ethyl]pyrimidine-2-carboxamide
CID 71183201
2-[[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]methyl]pyrimidin-4-amine
CID 97824910
N-[1-(1-benzofuran-2-carbonyl)azetidin-3-yl]pyrimidin-4-amine
CID 126853399
N-[[6-fluoro-8-(2-furanyl)-3,4-dihydro-2H-1-benzopyran-2-yl]methyl]-N'-2-pyrimidinyl-1,3-propanediamine
CID 18694147
4-(azepan-1-yl)-N-[1-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]azetidin-3-yl]pyrimidin-2-amine
CID 66904222
4-(azepan-1-yl)-N-[1-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]azetidin-3-yl]pyrimidin-2-amine
CID 66904361
4-(azepan-1-yl)-N-[1-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]azetidin-3-yl]pyrimidin-2-amine
CID 66904369
5-(4-fluorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]furan-2-carboxamide
CID 69161310
N-[2-[5-oxo-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-4-yl]ethyl]-2-pyrimidin-2-ylacetamide
CID 71183301
(6aS,8S)-8-(pyrimidin-2-ylamino)-2-[4-(trifluoromethyl)phenyl]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
CID 71183364
(6aR,8R)-8-(pyrimidin-2-ylamino)-2-[4-(trifluoromethyl)phenyl]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
CID 71183448

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-[1-[[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]methyl]azetidin-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-(azepan-1-yl)-N-[1-[[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]methyl]azetidin-3-yl]pyrimidin-2-amine (CID 66904528) is 4-(azepan-1-yl)-N-[1-[[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]methyl]azetidin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-(azepan-1-yl)-N-[1-[[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]methyl]azetidin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-(azepan-1-yl)-N-[1-[[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]methyl]azetidin-3-yl]pyrimidin-2-amine is FC(F)(F)Oc1ccccc1-c1ccc(CN2CC(Nc3nccc(N4CCCCCC4)n3)C2)o1.
What is the InChIKey of 4-(azepan-1-yl)-N-[1-[[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]methyl]azetidin-3-yl]pyrimidin-2-amine?
The InChIKey is MHTBIZZNBFUMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O2/c26-25(27,28)35-22-8-4-3-7-20(22)21-10-9-19(34-21)17-32-15-18(16-32)30-24-29-12-11-23(31-24)33-13-5-1-2-6-14-33/h3-4,7-12,18H,1-2,5-6,13-17H2,(H,29,30,31).
What are the key properties of 4-(azepan-1-yl)-N-[1-[[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]methyl]azetidin-3-yl]pyrimidin-2-amine?
4-(azepan-1-yl)-N-[1-[[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]methyl]azetidin-3-yl]pyrimidin-2-amine has a molecular weight of 487.53 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-N-[1-[[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]methyl]azetidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 66904528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).