4,7-dimethyl-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]phthalazin-1-amine

C24H26N4S — CID 156527271

IUPAC4,7-dimethyl-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]phthalazin-1-amine
SMILESCNCc1ccccc1-c1ccc([C@@H](C)Nc2nnc(C)c3ccc(C)cc23)s1
InChIInChI=1S/C24H26N4S/c1-15-9-10-19-16(2)27-28-24(21(19)13-15)26-17(3)22-11-12-23(29-22)20-8-6-5-7-18(20)14-25-4/h5-13,17,25H,14H2,1-4H3,(H,26,28)/t17-/m1/s1
InChIKeyYEAPHHYLSOKNHL-QGZVFWFLSA-N
MW402.57 g/mol
LogP5.87
Rot. Bonds6

About 4,7-dimethyl-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]phthalazin-1-amine

4,7-dimethyl-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]phthalazin-1-amine (PubChem CID 156527271) has the molecular formula C24H26N4S and a molecular weight of 402.57 g/mol. Its IUPAC name is 4,7-dimethyl-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]phthalazin-1-amine.

Molecular Properties

Compound Name4,7-dimethyl-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]phthalazin-1-amine
PubChem CID156527271
Molecular FormulaC24H26N4S
Molecular Weight402.57 g/mol
Exact Mass402.19
IUPAC Name4,7-dimethyl-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]phthalazin-1-amine
SMILESCNCc1ccccc1-c1ccc([C@@H](C)Nc2nnc(C)c3ccc(C)cc23)s1
InChIInChI=1S/C24H26N4S/c1-15-9-10-19-16(2)27-28-24(21(19)13-15)26-17(3)22-11-12-23(29-22)20-8-6-5-7-18(20)14-25-4/h5-13,17,25H,14H2,1-4H3,(H,26,28)/t17-/m1/s1
InChIKeyYEAPHHYLSOKNHL-QGZVFWFLSA-N
XLogP5.87
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.57
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]phthalazin-1-amine?
The IUPAC name of 4,7-dimethyl-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]phthalazin-1-amine (CID 156527271) is 4,7-dimethyl-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]phthalazin-1-amine.
What is the SMILES notation for 4,7-dimethyl-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]phthalazin-1-amine?
The canonical SMILES for 4,7-dimethyl-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]phthalazin-1-amine is CNCc1ccccc1-c1ccc([C@@H](C)Nc2nnc(C)c3ccc(C)cc23)s1.
What is the InChIKey of 4,7-dimethyl-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]phthalazin-1-amine?
The InChIKey is YEAPHHYLSOKNHL-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H26N4S/c1-15-9-10-19-16(2)27-28-24(21(19)13-15)26-17(3)22-11-12-23(29-22)20-8-6-5-7-18(20)14-25-4/h5-13,17,25H,14H2,1-4H3,(H,26,28)/t17-/m1/s1.
What are the key properties of 4,7-dimethyl-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]phthalazin-1-amine?
4,7-dimethyl-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]phthalazin-1-amine has a molecular weight of 402.57 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]phthalazin-1-amine is sourced from PubChem (CID 156527271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).