N-[2-methyl-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

C27H25N7O2S — CID 58540060

IUPACN-[2-methyl-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
SMILESCc1c(NC(=O)c2cc3ccccc3s2)cccc1-c1cc(Nc2cc3n(n2)CCN(C)C3)c(=O)[nH]n1
InChIInChI=1S/C27H25N7O2S/c1-16-19(7-5-8-20(16)29-27(36)24-12-17-6-3-4-9-23(17)37-24)21-14-22(26(35)31-30-21)28-25-13-18-15-33(2)10-11-34(18)32-25/h3-9,12-14H,10-11,15H2,1-2H3,(H,29,36)(H,31,35)(H,28,30,32)
InChIKeyIJRFZGHNQDHMLW-UHFFFAOYSA-N
MW511.61 g/mol
LogP4.60
Rot. Bonds5

About N-[2-methyl-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-methyl-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 58540060) has the molecular formula C27H25N7O2S and a molecular weight of 511.61 g/mol. Its IUPAC name is N-[2-methyl-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-methyl-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 CID58540060
Molecular FormulaC27H25N7O2S
Molecular Weight511.61 g/mol
Exact Mass511.18
IUPAC NameN-[2-methyl-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
SMILESCc1c(NC(=O)c2cc3ccccc3s2)cccc1-c1cc(Nc2cc3n(n2)CCN(C)C3)c(=O)[nH]n1
InChIInChI=1S/C27H25N7O2S/c1-16-19(7-5-8-20(16)29-27(36)24-12-17-6-3-4-9-23(17)37-24)21-14-22(26(35)31-30-21)28-25-13-18-15-33(2)10-11-34(18)32-25/h3-9,12-14H,10-11,15H2,1-2H3,(H,29,36)(H,31,35)(H,28,30,32)
InChIKeyIJRFZGHNQDHMLW-UHFFFAOYSA-N
XLogP4.60
TPSA107.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.61
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[2-methyl-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-methyl-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-methyl-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 58540060) is N-[2-methyl-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-methyl-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-methyl-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 Cc1c(NC(=O)c2cc3ccccc3s2)cccc1-c1cc(Nc2cc3n(n2)CCN(C)C3)c(=O)[nH]n1.
What is the InChIKey of N-[2-methyl-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 IJRFZGHNQDHMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O2S/c1-16-19(7-5-8-20(16)29-27(36)24-12-17-6-3-4-9-23(17)37-24)21-14-22(26(35)31-30-21)28-25-13-18-15-33(2)10-11-34(18)32-25/h3-9,12-14H,10-11,15H2,1-2H3,(H,29,36)(H,31,35)(H,28,30,32).
What are the key properties of N-[2-methyl-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-methyl-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 511.61 g/mol, XLogP of 4.60, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-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 58540060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).