N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine

C25H28N6OS — CID 156527221

IUPACN-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine
SMILESCNCc1ccccc1-c1ccc([C@@H](C)Nc2nncc3cnc(N4CCOCC4)cc23)s1
InChIInChI=1S/C25H28N6OS/c1-17(22-7-8-23(33-22)20-6-4-3-5-18(20)14-26-2)29-25-21-13-24(31-9-11-32-12-10-31)27-15-19(21)16-28-30-25/h3-8,13,15-17,26H,9-12,14H2,1-2H3,(H,29,30)/t17-/m1/s1
InChIKeyMLZFHKFVUWAWDS-QGZVFWFLSA-N
MW460.61 g/mol
LogP4.48
Rot. Bonds7

About N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine

N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine (PubChem CID 156527221) has the molecular formula C25H28N6OS and a molecular weight of 460.61 g/mol. Its IUPAC name is N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine.

Molecular Properties

Compound NameN-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine
PubChem CID156527221
Molecular FormulaC25H28N6OS
Molecular Weight460.61 g/mol
Exact Mass460.20
IUPAC NameN-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine
SMILESCNCc1ccccc1-c1ccc([C@@H](C)Nc2nncc3cnc(N4CCOCC4)cc23)s1
InChIInChI=1S/C25H28N6OS/c1-17(22-7-8-23(33-22)20-6-4-3-5-18(20)14-26-2)29-25-21-13-24(31-9-11-32-12-10-31)27-15-19(21)16-28-30-25/h3-8,13,15-17,26H,9-12,14H2,1-2H3,(H,29,30)/t17-/m1/s1
InChIKeyMLZFHKFVUWAWDS-QGZVFWFLSA-N
XLogP4.48
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.61
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-ylpyrido[3,4-d]pyridazin-1-amine?
The IUPAC name of N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine (CID 156527221) is N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine.
What is the SMILES notation for N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine?
The canonical SMILES for N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine is CNCc1ccccc1-c1ccc([C@@H](C)Nc2nncc3cnc(N4CCOCC4)cc23)s1.
What is the InChIKey of N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine?
The InChIKey is MLZFHKFVUWAWDS-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H28N6OS/c1-17(22-7-8-23(33-22)20-6-4-3-5-18(20)14-26-2)29-25-21-13-24(31-9-11-32-12-10-31)27-15-19(21)16-28-30-25/h3-8,13,15-17,26H,9-12,14H2,1-2H3,(H,29,30)/t17-/m1/s1.
What are the key properties of N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine?
N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine has a molecular weight of 460.61 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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-ylpyrido[3,4-d]pyridazin-1-amine is sourced from PubChem (CID 156527221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).