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

C27H31N5OS — CID 156526604

IUPACN-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine
SMILESCC(Nc1nncc2ccc(N3CCOCC3)cc12)c1ccc(-c2ccccc2CN(C)C)s1
InChIInChI=1S/C27H31N5OS/c1-19(25-10-11-26(34-25)23-7-5-4-6-21(23)18-31(2)3)29-27-24-16-22(32-12-14-33-15-13-32)9-8-20(24)17-28-30-27/h4-11,16-17,19H,12-15,18H2,1-3H3,(H,29,30)
InChIKeyNHZMBPIGMQRQQX-UHFFFAOYSA-N
MW473.65 g/mol
LogP5.43
Rot. Bonds7

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

N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine (PubChem CID 156526604) has the molecular formula C27H31N5OS and a molecular weight of 473.65 g/mol. Its IUPAC name is N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine.

Molecular Properties

Compound NameN-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine
PubChem CID156526604
Molecular FormulaC27H31N5OS
Molecular Weight473.65 g/mol
Exact Mass473.22
IUPAC NameN-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine
SMILESCC(Nc1nncc2ccc(N3CCOCC3)cc12)c1ccc(-c2ccccc2CN(C)C)s1
InChIInChI=1S/C27H31N5OS/c1-19(25-10-11-26(34-25)23-7-5-4-6-21(23)18-31(2)3)29-27-24-16-22(32-12-14-33-15-13-32)9-8-20(24)17-28-30-27/h4-11,16-17,19H,12-15,18H2,1-3H3,(H,29,30)
InChIKeyNHZMBPIGMQRQQX-UHFFFAOYSA-N
XLogP5.43
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.65
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine?
The IUPAC name of N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine (CID 156526604) is N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine.
What is the SMILES notation for N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine?
The canonical SMILES for N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine is CC(Nc1nncc2ccc(N3CCOCC3)cc12)c1ccc(-c2ccccc2CN(C)C)s1.
What is the InChIKey of N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine?
The InChIKey is NHZMBPIGMQRQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5OS/c1-19(25-10-11-26(34-25)23-7-5-4-6-21(23)18-31(2)3)29-27-24-16-22(32-12-14-33-15-13-32)9-8-20(24)17-28-30-27/h4-11,16-17,19H,12-15,18H2,1-3H3,(H,29,30).
What are the key properties of N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine?
N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine has a molecular weight of 473.65 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine is sourced from PubChem (CID 156526604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).