2-[2-methyl-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]phenyl]-1H-[1]benzothiolo[2,3-c]pyrrol-3-one

C29H27N7O2S — CID 54596722

IUPAC2-[2-methyl-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]phenyl]-1H-[1]benzothiolo[2,3-c]pyrrol-3-one
SMILESCc1c(-c2cc(Nc3cc4n(n3)CCN(C)C4)c(=O)n(C)n2)cccc1N1Cc2c(sc3ccccc23)C1=O
InChIInChI=1S/C29H27N7O2S/c1-17-19(8-6-9-24(17)35-16-21-20-7-4-5-10-25(20)39-27(21)29(35)38)22-14-23(28(37)34(3)31-22)30-26-13-18-15-33(2)11-12-36(18)32-26/h4-10,13-14H,11-12,15-16H2,1-3H3,(H,30,32)
InChIKeyNTMSULOAXTVULJ-UHFFFAOYSA-N
MW537.65 g/mol
LogP4.52
Rot. Bonds4

About 2-[2-methyl-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]phenyl]-1H-[1]benzothiolo[2,3-c]pyrrol-3-one

2-[2-methyl-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]phenyl]-1H-[1]benzothiolo[2,3-c]pyrrol-3-one (PubChem CID 54596722) has the molecular formula C29H27N7O2S and a molecular weight of 537.65 g/mol. Its IUPAC name is 2-[2-methyl-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]phenyl]-1H-[1]benzothiolo[2,3-c]pyrrol-3-one.

Molecular Properties

Compound Name2-[2-methyl-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]phenyl]-1H-[1]benzothiolo[2,3-c]pyrrol-3-one
PubChem CID54596722
Molecular FormulaC29H27N7O2S
Molecular Weight537.65 g/mol
Exact Mass537.19
IUPAC Name2-[2-methyl-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]phenyl]-1H-[1]benzothiolo[2,3-c]pyrrol-3-one
SMILESCc1c(-c2cc(Nc3cc4n(n3)CCN(C)C4)c(=O)n(C)n2)cccc1N1Cc2c(sc3ccccc23)C1=O
InChIInChI=1S/C29H27N7O2S/c1-17-19(8-6-9-24(17)35-16-21-20-7-4-5-10-25(20)39-27(21)29(35)38)22-14-23(28(37)34(3)31-22)30-26-13-18-15-33(2)11-12-36(18)32-26/h4-10,13-14H,11-12,15-16H2,1-3H3,(H,30,32)
InChIKeyNTMSULOAXTVULJ-UHFFFAOYSA-N
XLogP4.52
TPSA88.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.65
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[2-methyl-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]phenyl]-1H-[1]benzothiolo[2,3-c]pyrrol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]phenyl]-1H-[1]benzothiolo[2,3-c]pyrrol-3-one?
The IUPAC name of 2-[2-methyl-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]phenyl]-1H-[1]benzothiolo[2,3-c]pyrrol-3-one (CID 54596722) is 2-[2-methyl-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]phenyl]-1H-[1]benzothiolo[2,3-c]pyrrol-3-one.
What is the SMILES notation for 2-[2-methyl-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]phenyl]-1H-[1]benzothiolo[2,3-c]pyrrol-3-one?
The canonical SMILES for 2-[2-methyl-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]phenyl]-1H-[1]benzothiolo[2,3-c]pyrrol-3-one is Cc1c(-c2cc(Nc3cc4n(n3)CCN(C)C4)c(=O)n(C)n2)cccc1N1Cc2c(sc3ccccc23)C1=O.
What is the InChIKey of 2-[2-methyl-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]phenyl]-1H-[1]benzothiolo[2,3-c]pyrrol-3-one?
The InChIKey is NTMSULOAXTVULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O2S/c1-17-19(8-6-9-24(17)35-16-21-20-7-4-5-10-25(20)39-27(21)29(35)38)22-14-23(28(37)34(3)31-22)30-26-13-18-15-33(2)11-12-36(18)32-26/h4-10,13-14H,11-12,15-16H2,1-3H3,(H,30,32).
What are the key properties of 2-[2-methyl-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]phenyl]-1H-[1]benzothiolo[2,3-c]pyrrol-3-one?
2-[2-methyl-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]phenyl]-1H-[1]benzothiolo[2,3-c]pyrrol-3-one has a molecular weight of 537.65 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]phenyl]-1H-[1]benzothiolo[2,3-c]pyrrol-3-one is sourced from PubChem (CID 54596722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).