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

C26H29FN6OS — CID 156526653

IUPACN-[(1R)-1-[5-[3-fluoro-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine
SMILESCNCc1c(F)cccc1-c1ccc([C@@H](C)Nc2nnc(C)c3cnc(N4CCOCC4)cc23)s1
InChIInChI=1S/C26H29FN6OS/c1-16-20-15-29-25(33-9-11-34-12-10-33)13-19(20)26(32-31-16)30-17(2)23-7-8-24(35-23)18-5-4-6-22(27)21(18)14-28-3/h4-8,13,15,17,28H,9-12,14H2,1-3H3,(H,30,32)/t17-/m1/s1
InChIKeyOJZHWHOWIFWITD-QGZVFWFLSA-N
MW492.62 g/mol
LogP4.93
Rot. Bonds7

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

N-[(1R)-1-[5-[3-fluoro-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine (PubChem CID 156526653) has the molecular formula C26H29FN6OS and a molecular weight of 492.62 g/mol. Its IUPAC name is N-[(1R)-1-[5-[3-fluoro-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine.

Molecular Properties

Compound NameN-[(1R)-1-[5-[3-fluoro-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine
PubChem CID156526653
Molecular FormulaC26H29FN6OS
Molecular Weight492.62 g/mol
Exact Mass492.21
IUPAC NameN-[(1R)-1-[5-[3-fluoro-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine
SMILESCNCc1c(F)cccc1-c1ccc([C@@H](C)Nc2nnc(C)c3cnc(N4CCOCC4)cc23)s1
InChIInChI=1S/C26H29FN6OS/c1-16-20-15-29-25(33-9-11-34-12-10-33)13-19(20)26(32-31-16)30-17(2)23-7-8-24(35-23)18-5-4-6-22(27)21(18)14-28-3/h4-8,13,15,17,28H,9-12,14H2,1-3H3,(H,30,32)/t17-/m1/s1
InChIKeyOJZHWHOWIFWITD-QGZVFWFLSA-N
XLogP4.93
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 54.93
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-[3-fluoro-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine?
The IUPAC name of N-[(1R)-1-[5-[3-fluoro-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine (CID 156526653) is N-[(1R)-1-[5-[3-fluoro-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine.
What is the SMILES notation for N-[(1R)-1-[5-[3-fluoro-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine?
The canonical SMILES for N-[(1R)-1-[5-[3-fluoro-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine is CNCc1c(F)cccc1-c1ccc([C@@H](C)Nc2nnc(C)c3cnc(N4CCOCC4)cc23)s1.
What is the InChIKey of N-[(1R)-1-[5-[3-fluoro-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine?
The InChIKey is OJZHWHOWIFWITD-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H29FN6OS/c1-16-20-15-29-25(33-9-11-34-12-10-33)13-19(20)26(32-31-16)30-17(2)23-7-8-24(35-23)18-5-4-6-22(27)21(18)14-28-3/h4-8,13,15,17,28H,9-12,14H2,1-3H3,(H,30,32)/t17-/m1/s1.
What are the key properties of N-[(1R)-1-[5-[3-fluoro-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine?
N-[(1R)-1-[5-[3-fluoro-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine has a molecular weight of 492.62 g/mol, XLogP of 4.93, 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-[3-fluoro-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine is sourced from PubChem (CID 156526653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).