N-[2-(hydroxymethyl)-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide

C27H25N7O3S — CID 58540133

IUPACN-[2-(hydroxymethyl)-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide
SMILESCN1CCn2nc(Nc3cc(-c4cccc(NC(=O)c5cc6ccccc6s5)c4CO)n[nH]c3=O)cc2C1
InChIInChI=1S/C27H25N7O3S/c1-33-9-10-34-17(14-33)12-25(32-34)28-22-13-21(30-31-26(22)36)18-6-4-7-20(19(18)15-35)29-27(37)24-11-16-5-2-3-8-23(16)38-24/h2-8,11-13,35H,9-10,14-15H2,1H3,(H,29,37)(H,31,36)(H,28,30,32)
InChIKeyOVVJBKJSJVGGOF-UHFFFAOYSA-N
MW527.61 g/mol
LogP3.78
Rot. Bonds6

About N-[2-(hydroxymethyl)-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide

N-[2-(hydroxymethyl)-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 58540133) has the molecular formula C27H25N7O3S and a molecular weight of 527.61 g/mol. Its IUPAC name is N-[2-(hydroxymethyl)-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(hydroxymethyl)-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide
PubChem CID58540133
Molecular FormulaC27H25N7O3S
Molecular Weight527.61 g/mol
Exact Mass527.17
IUPAC NameN-[2-(hydroxymethyl)-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide
SMILESCN1CCn2nc(Nc3cc(-c4cccc(NC(=O)c5cc6ccccc6s5)c4CO)n[nH]c3=O)cc2C1
InChIInChI=1S/C27H25N7O3S/c1-33-9-10-34-17(14-33)12-25(32-34)28-22-13-21(30-31-26(22)36)18-6-4-7-20(19(18)15-35)29-27(37)24-11-16-5-2-3-8-23(16)38-24/h2-8,11-13,35H,9-10,14-15H2,1H3,(H,29,37)(H,31,36)(H,28,30,32)
InChIKeyOVVJBKJSJVGGOF-UHFFFAOYSA-N
XLogP3.78
TPSA128.17 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.61
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[2-(hydroxymethyl)-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(hydroxymethyl)-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-(hydroxymethyl)-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide (CID 58540133) is N-[2-(hydroxymethyl)-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-(hydroxymethyl)-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-(hydroxymethyl)-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide is CN1CCn2nc(Nc3cc(-c4cccc(NC(=O)c5cc6ccccc6s5)c4CO)n[nH]c3=O)cc2C1.
What is the InChIKey of N-[2-(hydroxymethyl)-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is OVVJBKJSJVGGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O3S/c1-33-9-10-34-17(14-33)12-25(32-34)28-22-13-21(30-31-26(22)36)18-6-4-7-20(19(18)15-35)29-27(37)24-11-16-5-2-3-8-23(16)38-24/h2-8,11-13,35H,9-10,14-15H2,1H3,(H,29,37)(H,31,36)(H,28,30,32).
What are the key properties of N-[2-(hydroxymethyl)-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide?
N-[2-(hydroxymethyl)-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 527.61 g/mol, XLogP of 3.78, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(hydroxymethyl)-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 58540133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).