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

C26H29N5OS — CID 156527032

IUPACN-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine
SMILESCNCc1ccccc1-c1ccc([C@@H](C)Nc2nncc3ccc(N4CCOCC4)cc23)s1
InChIInChI=1S/C26H29N5OS/c1-18(24-9-10-25(33-24)22-6-4-3-5-19(22)16-27-2)29-26-23-15-21(31-11-13-32-14-12-31)8-7-20(23)17-28-30-26/h3-10,15,17-18,27H,11-14,16H2,1-2H3,(H,29,30)/t18-/m1/s1
InChIKeyHFTAIXMLRFTYQU-GOSISDBHSA-N
MW459.62 g/mol
LogP5.09
Rot. Bonds7

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

N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine (PubChem CID 156527032) has the molecular formula C26H29N5OS and a molecular weight of 459.62 g/mol. Its IUPAC name is N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine.

Molecular Properties

Compound NameN-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine
PubChem CID156527032
Molecular FormulaC26H29N5OS
Molecular Weight459.62 g/mol
Exact Mass459.21
IUPAC NameN-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine
SMILESCNCc1ccccc1-c1ccc([C@@H](C)Nc2nncc3ccc(N4CCOCC4)cc23)s1
InChIInChI=1S/C26H29N5OS/c1-18(24-9-10-25(33-24)22-6-4-3-5-19(22)16-27-2)29-26-23-15-21(31-11-13-32-14-12-31)8-7-20(23)17-28-30-26/h3-10,15,17-18,27H,11-14,16H2,1-2H3,(H,29,30)/t18-/m1/s1
InChIKeyHFTAIXMLRFTYQU-GOSISDBHSA-N
XLogP5.09
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.62
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine?
The IUPAC name of N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine (CID 156527032) is N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine.
What is the SMILES notation for N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine?
The canonical SMILES for N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine is CNCc1ccccc1-c1ccc([C@@H](C)Nc2nncc3ccc(N4CCOCC4)cc23)s1.
What is the InChIKey of N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine?
The InChIKey is HFTAIXMLRFTYQU-GOSISDBHSA-N. The full InChI is InChI=1S/C26H29N5OS/c1-18(24-9-10-25(33-24)22-6-4-3-5-19(22)16-27-2)29-26-23-15-21(31-11-13-32-14-12-31)8-7-20(23)17-28-30-26/h3-10,15,17-18,27H,11-14,16H2,1-2H3,(H,29,30)/t18-/m1/s1.
What are the key properties of N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine?
N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine has a molecular weight of 459.62 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine is sourced from PubChem (CID 156527032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).