N-[2-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-yl-4-(trifluoromethyl)phthalazin-1-amine

C27H28F3N5OS — CID 156504137

IUPACN-[2-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-yl-4-(trifluoromethyl)phthalazin-1-amine
SMILESCNCc1ccccc1-c1ccc(CCNc2nnc(C(F)(F)F)c3ccc(N4CCOCC4)cc23)s1
InChIInChI=1S/C27H28F3N5OS/c1-31-17-18-4-2-3-5-21(18)24-9-7-20(37-24)10-11-32-26-23-16-19(35-12-14-36-15-13-35)6-8-22(23)25(33-34-26)27(28,29)30/h2-9,16,31H,10-15,17H2,1H3,(H,32,34)
InChIKeyFOJGTSSCUUULSV-UHFFFAOYSA-N
MW527.62 g/mol
LogP5.59
Rot. Bonds8

About N-[2-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-yl-4-(trifluoromethyl)phthalazin-1-amine

N-[2-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-yl-4-(trifluoromethyl)phthalazin-1-amine (PubChem CID 156504137) has the molecular formula C27H28F3N5OS and a molecular weight of 527.62 g/mol. Its IUPAC name is N-[2-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-yl-4-(trifluoromethyl)phthalazin-1-amine.

Molecular Properties

Compound NameN-[2-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-yl-4-(trifluoromethyl)phthalazin-1-amine
PubChem CID156504137
Molecular FormulaC27H28F3N5OS
Molecular Weight527.62 g/mol
Exact Mass527.20
IUPAC NameN-[2-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-yl-4-(trifluoromethyl)phthalazin-1-amine
SMILESCNCc1ccccc1-c1ccc(CCNc2nnc(C(F)(F)F)c3ccc(N4CCOCC4)cc23)s1
InChIInChI=1S/C27H28F3N5OS/c1-31-17-18-4-2-3-5-21(18)24-9-7-20(37-24)10-11-32-26-23-16-19(35-12-14-36-15-13-35)6-8-22(23)25(33-34-26)27(28,29)30/h2-9,16,31H,10-15,17H2,1H3,(H,32,34)
InChIKeyFOJGTSSCUUULSV-UHFFFAOYSA-N
XLogP5.59
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.62
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-yl-4-(trifluoromethyl)phthalazin-1-amine?
The IUPAC name of N-[2-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-yl-4-(trifluoromethyl)phthalazin-1-amine (CID 156504137) is N-[2-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-yl-4-(trifluoromethyl)phthalazin-1-amine.
What is the SMILES notation for N-[2-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-yl-4-(trifluoromethyl)phthalazin-1-amine?
The canonical SMILES for N-[2-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-yl-4-(trifluoromethyl)phthalazin-1-amine is CNCc1ccccc1-c1ccc(CCNc2nnc(C(F)(F)F)c3ccc(N4CCOCC4)cc23)s1.
What is the InChIKey of N-[2-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-yl-4-(trifluoromethyl)phthalazin-1-amine?
The InChIKey is FOJGTSSCUUULSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5OS/c1-31-17-18-4-2-3-5-21(18)24-9-7-20(37-24)10-11-32-26-23-16-19(35-12-14-36-15-13-35)6-8-22(23)25(33-34-26)27(28,29)30/h2-9,16,31H,10-15,17H2,1H3,(H,32,34).
What are the key properties of N-[2-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-yl-4-(trifluoromethyl)phthalazin-1-amine?
N-[2-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-yl-4-(trifluoromethyl)phthalazin-1-amine has a molecular weight of 527.62 g/mol, XLogP of 5.59, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-yl-4-(trifluoromethyl)phthalazin-1-amine is sourced from PubChem (CID 156504137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).