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

C28H34N6OS — CID 176875090

IUPACN-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-yl-4-propan-2-ylpyrido[3,4-d]pyridazin-1-amine
SMILESCNCc1ccccc1-c1ccc([C@@H](C)Nc2nnc(C(C)C)c3cnc(N4CCOCC4)cc23)s1
InChIInChI=1S/C28H34N6OS/c1-18(2)27-23-17-30-26(34-11-13-35-14-12-34)15-22(23)28(33-32-27)31-19(3)24-9-10-25(36-24)21-8-6-5-7-20(21)16-29-4/h5-10,15,17-19,29H,11-14,16H2,1-4H3,(H,31,33)/t19-/m1/s1
InChIKeyWWWFBJCSYIRYNM-LJQANCHMSA-N
MW502.69 g/mol
LogP5.61
Rot. Bonds8

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

N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-yl-4-propan-2-ylpyrido[3,4-d]pyridazin-1-amine (PubChem CID 176875090) has the molecular formula C28H34N6OS and a molecular weight of 502.69 g/mol. Its IUPAC name is N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-yl-4-propan-2-ylpyrido[3,4-d]pyridazin-1-amine.

Molecular Properties

Compound NameN-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-yl-4-propan-2-ylpyrido[3,4-d]pyridazin-1-amine
PubChem CID176875090
Molecular FormulaC28H34N6OS
Molecular Weight502.69 g/mol
Exact Mass502.25
IUPAC NameN-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-yl-4-propan-2-ylpyrido[3,4-d]pyridazin-1-amine
SMILESCNCc1ccccc1-c1ccc([C@@H](C)Nc2nnc(C(C)C)c3cnc(N4CCOCC4)cc23)s1
InChIInChI=1S/C28H34N6OS/c1-18(2)27-23-17-30-26(34-11-13-35-14-12-34)15-22(23)28(33-32-27)31-19(3)24-9-10-25(36-24)21-8-6-5-7-20(21)16-29-4/h5-10,15,17-19,29H,11-14,16H2,1-4H3,(H,31,33)/t19-/m1/s1
InChIKeyWWWFBJCSYIRYNM-LJQANCHMSA-N
XLogP5.61
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.69
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

Mrtx0902
CID 156526655
Sos1-IN-11
CID 156526876
4-[6-[[(5aS,9aS)-1-methyl-5,5a,6,8,9,9a-hexahydro-4H-[1,2,4]triazolo[4,3-a][1,6]naphthyridin-7-yl]methyl]-2-(1H-indol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 137635017
4-[6-[[(5aR,9aS)-1-methyl-5,5a,6,8,9,9a-hexahydro-4H-[1,2,4]triazolo[4,3-a][1,6]naphthyridin-7-yl]methyl]-2-(1H-indol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 137648826
4-[6-[[(5aS,9aR)-1-methyl-5,5a,6,8,9,9a-hexahydro-4H-[1,2,4]triazolo[4,3-a][1,6]naphthyridin-7-yl]methyl]-2-(1H-indol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 155551405
N,N-dimethyl-1-((2-(3-methylisoquinolin-4-yl)-4-morpholinothieno[3,2-d]pyrimidin-6-yl)methyl)piperidin-4-amine
CID 49832773
4-methyl-N-[(1R)-1-(2-methyl-3-methylsulfonylphenyl)ethyl]-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine
CID 156495895
3-[(1R)-1-[(4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-yl)amino]ethyl]benzonitrile
CID 156526900
N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine
CID 156526916
4-methyl-N-[(1R)-1-(2-methyl-3-pyridinyl)ethyl]-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine
CID 156527573
US11702418, Example 6-13
CID 156526653
US11702418, Example 12-6
CID 156527320

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-yl-4-propan-2-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-yl-4-propan-2-ylpyrido[3,4-d]pyridazin-1-amine (CID 176875090) is N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-yl-4-propan-2-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-yl-4-propan-2-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-yl-4-propan-2-ylpyrido[3,4-d]pyridazin-1-amine is CNCc1ccccc1-c1ccc([C@@H](C)Nc2nnc(C(C)C)c3cnc(N4CCOCC4)cc23)s1.
What is the InChIKey of N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-yl-4-propan-2-ylpyrido[3,4-d]pyridazin-1-amine?
The InChIKey is WWWFBJCSYIRYNM-LJQANCHMSA-N. The full InChI is InChI=1S/C28H34N6OS/c1-18(2)27-23-17-30-26(34-11-13-35-14-12-34)15-22(23)28(33-32-27)31-19(3)24-9-10-25(36-24)21-8-6-5-7-20(21)16-29-4/h5-10,15,17-19,29H,11-14,16H2,1-4H3,(H,31,33)/t19-/m1/s1.
What are the key properties of N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-yl-4-propan-2-ylpyrido[3,4-d]pyridazin-1-amine?
N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-yl-4-propan-2-ylpyrido[3,4-d]pyridazin-1-amine has a molecular weight of 502.69 g/mol, XLogP of 5.61, 8 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-yl-4-propan-2-ylpyrido[3,4-d]pyridazin-1-amine is sourced from PubChem (CID 176875090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).