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

C25H28F3N5O — CID 66904222

IUPAC4-(azepan-1-yl)-N-[1-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]azetidin-3-yl]pyrimidin-2-amine
SMILESFC(F)(F)c1ccccc1-c1ccc(CN2CC(Nc3nccc(N4CCCCCC4)n3)C2)o1
InChIInChI=1S/C25H28F3N5O/c26-25(27,28)21-8-4-3-7-20(21)22-10-9-19(34-22)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)
InChIKeyPNTBCFDBHWDTDU-UHFFFAOYSA-N
MW471.53 g/mol
LogP5.43
Rot. Bonds6

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

4-(azepan-1-yl)-N-[1-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]azetidin-3-yl]pyrimidin-2-amine (PubChem CID 66904222) has the molecular formula C25H28F3N5O and a molecular weight of 471.53 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-[1-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]azetidin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-[1-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]azetidin-3-yl]pyrimidin-2-amine
PubChem CID66904222
Molecular FormulaC25H28F3N5O
Molecular Weight471.53 g/mol
Exact Mass471.22
IUPAC Name4-(azepan-1-yl)-N-[1-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]azetidin-3-yl]pyrimidin-2-amine
SMILESFC(F)(F)c1ccccc1-c1ccc(CN2CC(Nc3nccc(N4CCCCCC4)n3)C2)o1
InChIInChI=1S/C25H28F3N5O/c26-25(27,28)21-8-4-3-7-20(21)22-10-9-19(34-22)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)
InChIKeyPNTBCFDBHWDTDU-UHFFFAOYSA-N
XLogP5.43
TPSA57.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.53
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-[1-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]azetidin-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-(azepan-1-yl)-N-[1-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]azetidin-3-yl]pyrimidin-2-amine (CID 66904222) is 4-(azepan-1-yl)-N-[1-[[5-[2-(trifluoromethyl)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-(trifluoromethyl)phenyl]furan-2-yl]methyl]azetidin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-(azepan-1-yl)-N-[1-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]azetidin-3-yl]pyrimidin-2-amine is FC(F)(F)c1ccccc1-c1ccc(CN2CC(Nc3nccc(N4CCCCCC4)n3)C2)o1.
What is the InChIKey of 4-(azepan-1-yl)-N-[1-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]azetidin-3-yl]pyrimidin-2-amine?
The InChIKey is PNTBCFDBHWDTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O/c26-25(27,28)21-8-4-3-7-20(21)22-10-9-19(34-22)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-(trifluoromethyl)phenyl]furan-2-yl]methyl]azetidin-3-yl]pyrimidin-2-amine?
4-(azepan-1-yl)-N-[1-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]azetidin-3-yl]pyrimidin-2-amine has a molecular weight of 471.53 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-N-[1-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]azetidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 66904222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).