(4-methylpiperazin-1-yl)-[4-[1-[6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]sulfonylpyrazolo[4,5-b]pyridin-6-yl]phenyl]methanone

C29H27N9O3S — CID 121299222

IUPAC(4-methylpiperazin-1-yl)-[4-[1-[6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]sulfonylpyrazolo[4,5-b]pyridin-6-yl]phenyl]methanone
SMILESCN1CCN(C(=O)c2ccc(-c3cnc4cnn(S(=O)(=O)c5cnc6ccc(-c7cnn(C)c7)cn56)c4c3)cc2)CC1
InChIInChI=1S/C29H27N9O3S/c1-34-9-11-36(12-10-34)29(39)21-5-3-20(4-6-21)23-13-26-25(30-14-23)16-33-38(26)42(40,41)28-17-31-27-8-7-22(19-37(27)28)24-15-32-35(2)18-24/h3-8,13-19H,9-12H2,1-2H3
InChIKeyOPUDGWAMKGNAQX-UHFFFAOYSA-N
MW581.66 g/mol
LogP2.77
Rot. Bonds5

About (4-methylpiperazin-1-yl)-[4-[1-[6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]sulfonylpyrazolo[4,5-b]pyridin-6-yl]phenyl]methanone

(4-methylpiperazin-1-yl)-[4-[1-[6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]sulfonylpyrazolo[4,5-b]pyridin-6-yl]phenyl]methanone (PubChem CID 121299222) has the molecular formula C29H27N9O3S and a molecular weight of 581.66 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[4-[1-[6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]sulfonylpyrazolo[4,5-b]pyridin-6-yl]phenyl]methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-[4-[1-[6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]sulfonylpyrazolo[4,5-b]pyridin-6-yl]phenyl]methanone
PubChem CID121299222
Molecular FormulaC29H27N9O3S
Molecular Weight581.66 g/mol
Exact Mass581.20
IUPAC Name(4-methylpiperazin-1-yl)-[4-[1-[6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]sulfonylpyrazolo[4,5-b]pyridin-6-yl]phenyl]methanone
SMILESCN1CCN(C(=O)c2ccc(-c3cnc4cnn(S(=O)(=O)c5cnc6ccc(-c7cnn(C)c7)cn56)c4c3)cc2)CC1
InChIInChI=1S/C29H27N9O3S/c1-34-9-11-36(12-10-34)29(39)21-5-3-20(4-6-21)23-13-26-25(30-14-23)16-33-38(26)42(40,41)28-17-31-27-8-7-22(19-37(27)28)24-15-32-35(2)18-24/h3-8,13-19H,9-12H2,1-2H3
InChIKeyOPUDGWAMKGNAQX-UHFFFAOYSA-N
XLogP2.77
TPSA123.52 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.66
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze (4-methylpiperazin-1-yl)-[4-[1-[6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]sulfonylpyrazolo[4,5-b]pyridin-6-yl]phenyl]methanone with MolForge

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Related Compounds

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4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-cyclopropyl-1-methylpyrazol-3-yl)benzamide
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[3-methyl-4-[(7-pyrazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]piperazin-1-yl]-phenylmethanone
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[3-methyl-4-[[7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone
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4-(8-(6-(2-methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)-N-(2-(pyridin-4-yl)ethyl)benzamide
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4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(1,5-dimethylpyrazol-3-yl)benzamide
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N-[3-[1-(1-methylimidazol-4-yl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
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N-[3-[1-(1,2-dimethylimidazol-4-yl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
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US9718828, Example, 569
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(4-Methylpiperazin-1-yl)-[4-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanone
CID 118364764

Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-[4-[1-[6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]sulfonylpyrazolo[4,5-b]pyridin-6-yl]phenyl]methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-[4-[1-[6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]sulfonylpyrazolo[4,5-b]pyridin-6-yl]phenyl]methanone (CID 121299222) is (4-methylpiperazin-1-yl)-[4-[1-[6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]sulfonylpyrazolo[4,5-b]pyridin-6-yl]phenyl]methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[4-[1-[6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]sulfonylpyrazolo[4,5-b]pyridin-6-yl]phenyl]methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-[4-[1-[6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]sulfonylpyrazolo[4,5-b]pyridin-6-yl]phenyl]methanone is CN1CCN(C(=O)c2ccc(-c3cnc4cnn(S(=O)(=O)c5cnc6ccc(-c7cnn(C)c7)cn56)c4c3)cc2)CC1.
What is the InChIKey of (4-methylpiperazin-1-yl)-[4-[1-[6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]sulfonylpyrazolo[4,5-b]pyridin-6-yl]phenyl]methanone?
The InChIKey is OPUDGWAMKGNAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N9O3S/c1-34-9-11-36(12-10-34)29(39)21-5-3-20(4-6-21)23-13-26-25(30-14-23)16-33-38(26)42(40,41)28-17-31-27-8-7-22(19-37(27)28)24-15-32-35(2)18-24/h3-8,13-19H,9-12H2,1-2H3.
What are the key properties of (4-methylpiperazin-1-yl)-[4-[1-[6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]sulfonylpyrazolo[4,5-b]pyridin-6-yl]phenyl]methanone?
(4-methylpiperazin-1-yl)-[4-[1-[6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]sulfonylpyrazolo[4,5-b]pyridin-6-yl]phenyl]methanone has a molecular weight of 581.66 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-[4-[1-[6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]sulfonylpyrazolo[4,5-b]pyridin-6-yl]phenyl]methanone is sourced from PubChem (CID 121299222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).