1-[1-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]piperazin-2-one

C25H27N7OS — CID 156526885

IUPAC1-[1-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]piperazin-2-one
SMILESCNCc1ccccc1-c1csc([C@@H](C)Nc2nncc3cnc(N4CCNCC4=O)cc23)c1
InChIInChI=1S/C25H27N7OS/c1-16(22-9-18(15-34-22)20-6-4-3-5-17(20)11-26-2)30-25-21-10-23(28-12-19(21)13-29-31-25)32-8-7-27-14-24(32)33/h3-6,9-10,12-13,15-16,26-27H,7-8,11,14H2,1-2H3,(H,30,31)/t16-/m1/s1
InChIKeyUMCALSNJENBCLC-MRXNPFEDSA-N
MW473.61 g/mol
LogP3.58
Rot. Bonds7

About 1-[1-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]piperazin-2-one

1-[1-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]piperazin-2-one (PubChem CID 156526885) has the molecular formula C25H27N7OS and a molecular weight of 473.61 g/mol. Its IUPAC name is 1-[1-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]piperazin-2-one.

Molecular Properties

Compound Name1-[1-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]piperazin-2-one
PubChem CID156526885
Molecular FormulaC25H27N7OS
Molecular Weight473.61 g/mol
Exact Mass473.20
IUPAC Name1-[1-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]piperazin-2-one
SMILESCNCc1ccccc1-c1csc([C@@H](C)Nc2nncc3cnc(N4CCNCC4=O)cc23)c1
InChIInChI=1S/C25H27N7OS/c1-16(22-9-18(15-34-22)20-6-4-3-5-17(20)11-26-2)30-25-21-10-23(28-12-19(21)13-29-31-25)32-8-7-27-14-24(32)33/h3-6,9-10,12-13,15-16,26-27H,7-8,11,14H2,1-2H3,(H,30,31)/t16-/m1/s1
InChIKeyUMCALSNJENBCLC-MRXNPFEDSA-N
XLogP3.58
TPSA95.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.61
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]piperazin-2-one?
The IUPAC name of 1-[1-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]piperazin-2-one (CID 156526885) is 1-[1-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]piperazin-2-one.
What is the SMILES notation for 1-[1-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]piperazin-2-one?
The canonical SMILES for 1-[1-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]piperazin-2-one is CNCc1ccccc1-c1csc([C@@H](C)Nc2nncc3cnc(N4CCNCC4=O)cc23)c1.
What is the InChIKey of 1-[1-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]piperazin-2-one?
The InChIKey is UMCALSNJENBCLC-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H27N7OS/c1-16(22-9-18(15-34-22)20-6-4-3-5-17(20)11-26-2)30-25-21-10-23(28-12-19(21)13-29-31-25)32-8-7-27-14-24(32)33/h3-6,9-10,12-13,15-16,26-27H,7-8,11,14H2,1-2H3,(H,30,31)/t16-/m1/s1.
What are the key properties of 1-[1-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]piperazin-2-one?
1-[1-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]piperazin-2-one has a molecular weight of 473.61 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]piperazin-2-one is sourced from PubChem (CID 156526885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).