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

C29H33N7O3S — CID 56929332

IUPAC2-tert-butyl-5-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]phenyl]-4H-thieno[2,3-c]pyrrol-6-one
SMILESCN1CCn2nc(Nc3cc(-c4cccc(N5Cc6cc(C(C)(C)C)sc6C5=O)c4CO)nn(C)c3=O)cc2C1
InChIInChI=1S/C29H33N7O3S/c1-29(2,3)24-11-17-14-35(28(39)26(17)40-24)23-8-6-7-19(20(23)16-37)21-13-22(27(38)34(5)31-21)30-25-12-18-15-33(4)9-10-36(18)32-25/h6-8,11-13,37H,9-10,14-16H2,1-5H3,(H,30,32)
InChIKeyVZDDUZAFBGBYFG-UHFFFAOYSA-N
MW559.70 g/mol
LogP3.84
Rot. Bonds5

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

2-tert-butyl-5-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]phenyl]-4H-thieno[2,3-c]pyrrol-6-one (PubChem CID 56929332) has the molecular formula C29H33N7O3S and a molecular weight of 559.70 g/mol. Its IUPAC name is 2-tert-butyl-5-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]phenyl]-4H-thieno[2,3-c]pyrrol-6-one.

Molecular Properties

Compound Name2-tert-butyl-5-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]phenyl]-4H-thieno[2,3-c]pyrrol-6-one
PubChem CID56929332
Molecular FormulaC29H33N7O3S
Molecular Weight559.70 g/mol
Exact Mass559.24
IUPAC Name2-tert-butyl-5-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]phenyl]-4H-thieno[2,3-c]pyrrol-6-one
SMILESCN1CCn2nc(Nc3cc(-c4cccc(N5Cc6cc(C(C)(C)C)sc6C5=O)c4CO)nn(C)c3=O)cc2C1
InChIInChI=1S/C29H33N7O3S/c1-29(2,3)24-11-17-14-35(28(39)26(17)40-24)23-8-6-7-19(20(23)16-37)21-13-22(27(38)34(5)31-21)30-25-12-18-15-33(4)9-10-36(18)32-25/h6-8,11-13,37H,9-10,14-16H2,1-5H3,(H,30,32)
InChIKeyVZDDUZAFBGBYFG-UHFFFAOYSA-N
XLogP3.84
TPSA108.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.70
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]phenyl]-4H-thieno[2,3-c]pyrrol-6-one?
The IUPAC name of 2-tert-butyl-5-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]phenyl]-4H-thieno[2,3-c]pyrrol-6-one (CID 56929332) is 2-tert-butyl-5-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]phenyl]-4H-thieno[2,3-c]pyrrol-6-one.
What is the SMILES notation for 2-tert-butyl-5-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]phenyl]-4H-thieno[2,3-c]pyrrol-6-one?
The canonical SMILES for 2-tert-butyl-5-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]phenyl]-4H-thieno[2,3-c]pyrrol-6-one is CN1CCn2nc(Nc3cc(-c4cccc(N5Cc6cc(C(C)(C)C)sc6C5=O)c4CO)nn(C)c3=O)cc2C1.
What is the InChIKey of 2-tert-butyl-5-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]phenyl]-4H-thieno[2,3-c]pyrrol-6-one?
The InChIKey is VZDDUZAFBGBYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O3S/c1-29(2,3)24-11-17-14-35(28(39)26(17)40-24)23-8-6-7-19(20(23)16-37)21-13-22(27(38)34(5)31-21)30-25-12-18-15-33(4)9-10-36(18)32-25/h6-8,11-13,37H,9-10,14-16H2,1-5H3,(H,30,32).
What are the key properties of 2-tert-butyl-5-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]phenyl]-4H-thieno[2,3-c]pyrrol-6-one?
2-tert-butyl-5-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]phenyl]-4H-thieno[2,3-c]pyrrol-6-one has a molecular weight of 559.70 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]phenyl]-4H-thieno[2,3-c]pyrrol-6-one is sourced from PubChem (CID 56929332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).