7-N,7-N-dimethyl-1-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]phthalazine-1,7-diamine

C24H27N5S — CID 156527525

IUPAC7-N,7-N-dimethyl-1-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]phthalazine-1,7-diamine
SMILESCNCc1ccccc1-c1ccc([C@@H](C)Nc2nncc3ccc(N(C)C)cc23)s1
InChIInChI=1S/C24H27N5S/c1-16(22-11-12-23(30-22)20-8-6-5-7-17(20)14-25-2)27-24-21-13-19(29(3)4)10-9-18(21)15-26-28-24/h5-13,15-16,25H,14H2,1-4H3,(H,27,28)/t16-/m1/s1
InChIKeyDSUWTHMEDBOIPH-MRXNPFEDSA-N
MW417.58 g/mol
LogP5.32
Rot. Bonds7

About 7-N,7-N-dimethyl-1-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]phthalazine-1,7-diamine

7-N,7-N-dimethyl-1-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]phthalazine-1,7-diamine (PubChem CID 156527525) has the molecular formula C24H27N5S and a molecular weight of 417.58 g/mol. Its IUPAC name is 7-N,7-N-dimethyl-1-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]phthalazine-1,7-diamine.

Molecular Properties

Compound Name7-N,7-N-dimethyl-1-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]phthalazine-1,7-diamine
PubChem CID156527525
Molecular FormulaC24H27N5S
Molecular Weight417.58 g/mol
Exact Mass417.20
IUPAC Name7-N,7-N-dimethyl-1-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]phthalazine-1,7-diamine
SMILESCNCc1ccccc1-c1ccc([C@@H](C)Nc2nncc3ccc(N(C)C)cc23)s1
InChIInChI=1S/C24H27N5S/c1-16(22-11-12-23(30-22)20-8-6-5-7-17(20)14-25-2)27-24-21-13-19(29(3)4)10-9-18(21)15-26-28-24/h5-13,15-16,25H,14H2,1-4H3,(H,27,28)/t16-/m1/s1
InChIKeyDSUWTHMEDBOIPH-MRXNPFEDSA-N
XLogP5.32
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.58
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-N,7-N-dimethyl-1-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]phthalazine-1,7-diamine?
The IUPAC name of 7-N,7-N-dimethyl-1-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]phthalazine-1,7-diamine (CID 156527525) is 7-N,7-N-dimethyl-1-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]phthalazine-1,7-diamine.
What is the SMILES notation for 7-N,7-N-dimethyl-1-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]phthalazine-1,7-diamine?
The canonical SMILES for 7-N,7-N-dimethyl-1-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]phthalazine-1,7-diamine is CNCc1ccccc1-c1ccc([C@@H](C)Nc2nncc3ccc(N(C)C)cc23)s1.
What is the InChIKey of 7-N,7-N-dimethyl-1-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]phthalazine-1,7-diamine?
The InChIKey is DSUWTHMEDBOIPH-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H27N5S/c1-16(22-11-12-23(30-22)20-8-6-5-7-17(20)14-25-2)27-24-21-13-19(29(3)4)10-9-18(21)15-26-28-24/h5-13,15-16,25H,14H2,1-4H3,(H,27,28)/t16-/m1/s1.
What are the key properties of 7-N,7-N-dimethyl-1-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]phthalazine-1,7-diamine?
7-N,7-N-dimethyl-1-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]phthalazine-1,7-diamine has a molecular weight of 417.58 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N,7-N-dimethyl-1-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]phthalazine-1,7-diamine is sourced from PubChem (CID 156527525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).