N-[2,6-dimethyl-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

C28H27N7O2S — CID 58540298

IUPACN-[2,6-dimethyl-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
SMILESCc1ccc(-c2cc(Nc3cc4n(n3)CCN(C)C4)c(=O)[nH]n2)c(C)c1NC(=O)c1cc2ccccc2s1
InChIInChI=1S/C28H27N7O2S/c1-16-8-9-20(17(2)26(16)30-28(37)24-12-18-6-4-5-7-23(18)38-24)21-14-22(27(36)32-31-21)29-25-13-19-15-34(3)10-11-35(19)33-25/h4-9,12-14H,10-11,15H2,1-3H3,(H,30,37)(H,32,36)(H,29,31,33)
InChIKeyYVDMQSQHLIBTLO-UHFFFAOYSA-N
MW525.64 g/mol
LogP4.91
Rot. Bonds5

About N-[2,6-dimethyl-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-[2,6-dimethyl-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 58540298) has the molecular formula C28H27N7O2S and a molecular weight of 525.64 g/mol. Its IUPAC name is N-[2,6-dimethyl-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-[2,6-dimethyl-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 CID58540298
Molecular FormulaC28H27N7O2S
Molecular Weight525.64 g/mol
Exact Mass525.19
IUPAC NameN-[2,6-dimethyl-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
SMILESCc1ccc(-c2cc(Nc3cc4n(n3)CCN(C)C4)c(=O)[nH]n2)c(C)c1NC(=O)c1cc2ccccc2s1
InChIInChI=1S/C28H27N7O2S/c1-16-8-9-20(17(2)26(16)30-28(37)24-12-18-6-4-5-7-23(18)38-24)21-14-22(27(36)32-31-21)29-25-13-19-15-34(3)10-11-35(19)33-25/h4-9,12-14H,10-11,15H2,1-3H3,(H,30,37)(H,32,36)(H,29,31,33)
InChIKeyYVDMQSQHLIBTLO-UHFFFAOYSA-N
XLogP4.91
TPSA107.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.64
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[2,6-dimethyl-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-[2,6-dimethyl-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-[2,6-dimethyl-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 58540298) is N-[2,6-dimethyl-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-[2,6-dimethyl-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-[2,6-dimethyl-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 Cc1ccc(-c2cc(Nc3cc4n(n3)CCN(C)C4)c(=O)[nH]n2)c(C)c1NC(=O)c1cc2ccccc2s1.
What is the InChIKey of N-[2,6-dimethyl-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 YVDMQSQHLIBTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O2S/c1-16-8-9-20(17(2)26(16)30-28(37)24-12-18-6-4-5-7-23(18)38-24)21-14-22(27(36)32-31-21)29-25-13-19-15-34(3)10-11-35(19)33-25/h4-9,12-14H,10-11,15H2,1-3H3,(H,30,37)(H,32,36)(H,29,31,33).
What are the key properties of N-[2,6-dimethyl-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-[2,6-dimethyl-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 525.64 g/mol, XLogP of 4.91, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-dimethyl-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 58540298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).