4-methyl-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine

C27H31N5OS — CID 156527546

IUPAC4-methyl-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine
SMILESCNCc1ccccc1-c1ccc([C@@H](C)Nc2nnc(C)c3ccc(N4CCOCC4)cc23)s1
InChIInChI=1S/C27H31N5OS/c1-18-22-9-8-21(32-12-14-33-15-13-32)16-24(22)27(31-30-18)29-19(2)25-10-11-26(34-25)23-7-5-4-6-20(23)17-28-3/h4-11,16,19,28H,12-15,17H2,1-3H3,(H,29,31)/t19-/m1/s1
InChIKeyKXAUPICWVCSQRV-LJQANCHMSA-N
MW473.65 g/mol
LogP5.40
Rot. Bonds7

About 4-methyl-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine

4-methyl-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine (PubChem CID 156527546) has the molecular formula C27H31N5OS and a molecular weight of 473.65 g/mol. Its IUPAC name is 4-methyl-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine.

Molecular Properties

Compound Name4-methyl-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine
PubChem CID156527546
Molecular FormulaC27H31N5OS
Molecular Weight473.65 g/mol
Exact Mass473.22
IUPAC Name4-methyl-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine
SMILESCNCc1ccccc1-c1ccc([C@@H](C)Nc2nnc(C)c3ccc(N4CCOCC4)cc23)s1
InChIInChI=1S/C27H31N5OS/c1-18-22-9-8-21(32-12-14-33-15-13-32)16-24(22)27(31-30-18)29-19(2)25-10-11-26(34-25)23-7-5-4-6-20(23)17-28-3/h4-11,16,19,28H,12-15,17H2,1-3H3,(H,29,31)/t19-/m1/s1
InChIKeyKXAUPICWVCSQRV-LJQANCHMSA-N
XLogP5.40
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.65
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine?
The IUPAC name of 4-methyl-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine (CID 156527546) is 4-methyl-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine.
What is the SMILES notation for 4-methyl-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine?
The canonical SMILES for 4-methyl-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine is CNCc1ccccc1-c1ccc([C@@H](C)Nc2nnc(C)c3ccc(N4CCOCC4)cc23)s1.
What is the InChIKey of 4-methyl-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine?
The InChIKey is KXAUPICWVCSQRV-LJQANCHMSA-N. The full InChI is InChI=1S/C27H31N5OS/c1-18-22-9-8-21(32-12-14-33-15-13-32)16-24(22)27(31-30-18)29-19(2)25-10-11-26(34-25)23-7-5-4-6-20(23)17-28-3/h4-11,16,19,28H,12-15,17H2,1-3H3,(H,29,31)/t19-/m1/s1.
What are the key properties of 4-methyl-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine?
4-methyl-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine has a molecular weight of 473.65 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine is sourced from PubChem (CID 156527546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).