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

C27H31N5OS — CID 165369433

IUPACN-[(1R)-1-[4-[2-(ethylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine
SMILESCCNCc1ccccc1-c1csc([C@@H](C)Nc2nncc3ccc(N4CCOCC4)cc23)c1
InChIInChI=1S/C27H31N5OS/c1-3-28-16-20-6-4-5-7-24(20)22-14-26(34-18-22)19(2)30-27-25-15-23(32-10-12-33-13-11-32)9-8-21(25)17-29-31-27/h4-9,14-15,17-19,28H,3,10-13,16H2,1-2H3,(H,30,31)/t19-/m1/s1
InChIKeyQRNUDYGTHGHYHI-LJQANCHMSA-N
MW473.65 g/mol
LogP5.48
Rot. Bonds8

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

N-[(1R)-1-[4-[2-(ethylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine (PubChem CID 165369433) has the molecular formula C27H31N5OS and a molecular weight of 473.65 g/mol. Its IUPAC name is N-[(1R)-1-[4-[2-(ethylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine.

Molecular Properties

Compound NameN-[(1R)-1-[4-[2-(ethylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine
PubChem CID165369433
Molecular FormulaC27H31N5OS
Molecular Weight473.65 g/mol
Exact Mass473.22
IUPAC NameN-[(1R)-1-[4-[2-(ethylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine
SMILESCCNCc1ccccc1-c1csc([C@@H](C)Nc2nncc3ccc(N4CCOCC4)cc23)c1
InChIInChI=1S/C27H31N5OS/c1-3-28-16-20-6-4-5-7-24(20)22-14-26(34-18-22)19(2)30-27-25-15-23(32-10-12-33-13-11-32)9-8-21(25)17-29-31-27/h4-9,14-15,17-19,28H,3,10-13,16H2,1-2H3,(H,30,31)/t19-/m1/s1
InChIKeyQRNUDYGTHGHYHI-LJQANCHMSA-N
XLogP5.48
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.65
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-[2-(ethylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine?
The IUPAC name of N-[(1R)-1-[4-[2-(ethylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine (CID 165369433) is N-[(1R)-1-[4-[2-(ethylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine.
What is the SMILES notation for N-[(1R)-1-[4-[2-(ethylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine?
The canonical SMILES for N-[(1R)-1-[4-[2-(ethylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine is CCNCc1ccccc1-c1csc([C@@H](C)Nc2nncc3ccc(N4CCOCC4)cc23)c1.
What is the InChIKey of N-[(1R)-1-[4-[2-(ethylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine?
The InChIKey is QRNUDYGTHGHYHI-LJQANCHMSA-N. The full InChI is InChI=1S/C27H31N5OS/c1-3-28-16-20-6-4-5-7-24(20)22-14-26(34-18-22)19(2)30-27-25-15-23(32-10-12-33-13-11-32)9-8-21(25)17-29-31-27/h4-9,14-15,17-19,28H,3,10-13,16H2,1-2H3,(H,30,31)/t19-/m1/s1.
What are the key properties of N-[(1R)-1-[4-[2-(ethylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine?
N-[(1R)-1-[4-[2-(ethylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine has a molecular weight of 473.65 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-[2-(ethylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine is sourced from PubChem (CID 165369433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).