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

C27H28F3N5OS — CID 156495779

IUPACN-[1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-yl-4-(trifluoromethyl)phthalazin-1-amine
SMILESCC(C1=CC=C(S1)C2=CC=CC=C2CNC)NC3=NN=C(C4=C3C=C(C=C4)N5CCOCC5)C(F)(F)F
InChIInChI=1S/C27H28F3N5OS/c1-17(23-9-10-24(37-23)20-6-4-3-5-18(20)16-31-2)32-26-22-15-19(35-11-13-36-14-12-35)7-8-21(22)25(33-34-26)27(28,29)30/h3-10,15,17,31H,11-14,16H2,1-2H3,(H,32,34)
InChIKeyDESJFIGXBGHWKM-UHFFFAOYSA-N
MW527.60 g/mol
LogP4.70
Rot. Bonds7

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

N-[1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-yl-4-(trifluoromethyl)phthalazin-1-amine (PubChem CID 156495779) has the molecular formula C27H28F3N5OS and a molecular weight of 527.60 g/mol. Its IUPAC name is N-[1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-yl-4-(trifluoromethyl)phthalazin-1-amine.

Molecular Properties

Compound NameN-[1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-yl-4-(trifluoromethyl)phthalazin-1-amine
PubChem CID156495779
Molecular FormulaC27H28F3N5OS
Molecular Weight527.60 g/mol
Exact Mass527.20
IUPAC NameN-[1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-yl-4-(trifluoromethyl)phthalazin-1-amine
SMILESCC(C1=CC=C(S1)C2=CC=CC=C2CNC)NC3=NN=C(C4=C3C=C(C=C4)N5CCOCC5)C(F)(F)F
InChIInChI=1S/C27H28F3N5OS/c1-17(23-9-10-24(37-23)20-6-4-3-5-18(20)16-31-2)32-26-22-15-19(35-11-13-36-14-12-35)7-8-21(22)25(33-34-26)27(28,29)30/h3-10,15,17,31H,11-14,16H2,1-2H3,(H,32,34)
InChIKeyDESJFIGXBGHWKM-UHFFFAOYSA-N
XLogP4.70
TPSA90.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity727

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.60
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Related Compounds

US11702418, Example 10-65
CID 156495503
US11702418, Example 10-77
CID 156496037
US11702418, Example 6-6
CID 156526773
US11702418, Example 10-6
CID 156526893
US11702418, Example 6-5
CID 156526992
US11702418, Example 14-1
CID 156495531
US11702418, Example 10-50
CID 156495760
US11702418, Example 1-4
CID 156495830
US11702418, Example 10-61
CID 156495951
US11702418, Example 18-2
CID 156496005
US11702418, Example 10-86
CID 156527097
US11702418, Example 1-27
CID 156527542

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-yl-4-(trifluoromethyl)phthalazin-1-amine?
The IUPAC name of N-[1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-yl-4-(trifluoromethyl)phthalazin-1-amine (CID 156495779) is N-[1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-yl-4-(trifluoromethyl)phthalazin-1-amine.
What is the SMILES notation for N-[1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-yl-4-(trifluoromethyl)phthalazin-1-amine?
The canonical SMILES for N-[1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-yl-4-(trifluoromethyl)phthalazin-1-amine is CC(C1=CC=C(S1)C2=CC=CC=C2CNC)NC3=NN=C(C4=C3C=C(C=C4)N5CCOCC5)C(F)(F)F.
What is the InChIKey of N-[1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-yl-4-(trifluoromethyl)phthalazin-1-amine?
The InChIKey is DESJFIGXBGHWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5OS/c1-17(23-9-10-24(37-23)20-6-4-3-5-18(20)16-31-2)32-26-22-15-19(35-11-13-36-14-12-35)7-8-21(22)25(33-34-26)27(28,29)30/h3-10,15,17,31H,11-14,16H2,1-2H3,(H,32,34).
What are the key properties of N-[1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-yl-4-(trifluoromethyl)phthalazin-1-amine?
N-[1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-yl-4-(trifluoromethyl)phthalazin-1-amine has a molecular weight of 527.60 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-yl-4-(trifluoromethyl)phthalazin-1-amine is sourced from PubChem (CID 156495779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).