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

C25H27ClF3N5O — CID 66904369

IUPAC4-(azepan-1-yl)-N-[1-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]azetidin-3-yl]pyrimidin-2-amine
SMILESFC(F)(F)c1ccc(Cl)c(-c2ccc(CN3CC(Nc4nccc(N5CCCCCC5)n4)C3)o2)c1
InChIInChI=1S/C25H27ClF3N5O/c26-21-7-5-17(25(27,28)29)13-20(21)22-8-6-19(35-22)16-33-14-18(15-33)31-24-30-10-9-23(32-24)34-11-3-1-2-4-12-34/h5-10,13,18H,1-4,11-12,14-16H2,(H,30,31,32)
InChIKeyOEDWHTPCNLCYQP-UHFFFAOYSA-N
MW505.97 g/mol
LogP6.09
Rot. Bonds6

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

4-(azepan-1-yl)-N-[1-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]azetidin-3-yl]pyrimidin-2-amine (PubChem CID 66904369) has the molecular formula C25H27ClF3N5O and a molecular weight of 505.97 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-[1-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]azetidin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-[1-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]azetidin-3-yl]pyrimidin-2-amine
PubChem CID66904369
Molecular FormulaC25H27ClF3N5O
Molecular Weight505.97 g/mol
Exact Mass505.19
IUPAC Name4-(azepan-1-yl)-N-[1-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]azetidin-3-yl]pyrimidin-2-amine
SMILESFC(F)(F)c1ccc(Cl)c(-c2ccc(CN3CC(Nc4nccc(N5CCCCCC5)n4)C3)o2)c1
InChIInChI=1S/C25H27ClF3N5O/c26-21-7-5-17(25(27,28)29)13-20(21)22-8-6-19(35-22)16-33-14-18(15-33)31-24-30-10-9-23(32-24)34-11-3-1-2-4-12-34/h5-10,13,18H,1-4,11-12,14-16H2,(H,30,31,32)
InChIKeyOEDWHTPCNLCYQP-UHFFFAOYSA-N
XLogP6.09
TPSA57.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.97
LogP ≤ 56.09
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-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]azetidin-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-(azepan-1-yl)-N-[1-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]azetidin-3-yl]pyrimidin-2-amine (CID 66904369) is 4-(azepan-1-yl)-N-[1-[[5-[2-chloro-5-(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-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]azetidin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-(azepan-1-yl)-N-[1-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]azetidin-3-yl]pyrimidin-2-amine is FC(F)(F)c1ccc(Cl)c(-c2ccc(CN3CC(Nc4nccc(N5CCCCCC5)n4)C3)o2)c1.
What is the InChIKey of 4-(azepan-1-yl)-N-[1-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]azetidin-3-yl]pyrimidin-2-amine?
The InChIKey is OEDWHTPCNLCYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3N5O/c26-21-7-5-17(25(27,28)29)13-20(21)22-8-6-19(35-22)16-33-14-18(15-33)31-24-30-10-9-23(32-24)34-11-3-1-2-4-12-34/h5-10,13,18H,1-4,11-12,14-16H2,(H,30,31,32).
What are the key properties of 4-(azepan-1-yl)-N-[1-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]azetidin-3-yl]pyrimidin-2-amine?
4-(azepan-1-yl)-N-[1-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]azetidin-3-yl]pyrimidin-2-amine has a molecular weight of 505.97 g/mol, XLogP of 6.09, 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-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]azetidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 66904369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).