4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-3-pyridinyl]-2-(1-oxo-6,7,8,9-tetrahydropyridazino[4,5-b]indolizin-2-yl)pyridine-3-carbaldehyde

C29H29N9O3 — CID 86684381

IUPAC4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-3-pyridinyl]-2-(1-oxo-6,7,8,9-tetrahydropyridazino[4,5-b]indolizin-2-yl)pyridine-3-carbaldehyde
SMILESCN1CCn2nc(Nc3cc(-c4ccnc(-n5ncc6c(cc7n6CCCC7)c5=O)c4C=O)cn(C)c3=O)cc2C1
InChIInChI=1S/C29H29N9O3/c1-34-9-10-37-20(16-34)13-26(33-37)32-24-11-18(15-35(2)29(24)41)21-6-7-30-27(23(21)17-39)38-28(40)22-12-19-5-3-4-8-36(19)25(22)14-31-38/h6-7,11-15,17H,3-5,8-10,16H2,1-2H3,(H,32,33)
InChIKeyIMBNHLCJOHVEPC-UHFFFAOYSA-N
MW551.61 g/mol
LogP2.48
Rot. Bonds5

About 4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-3-pyridinyl]-2-(1-oxo-6,7,8,9-tetrahydropyridazino[4,5-b]indolizin-2-yl)pyridine-3-carbaldehyde

4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-3-pyridinyl]-2-(1-oxo-6,7,8,9-tetrahydropyridazino[4,5-b]indolizin-2-yl)pyridine-3-carbaldehyde (PubChem CID 86684381) has the molecular formula C29H29N9O3 and a molecular weight of 551.61 g/mol. Its IUPAC name is 4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-3-pyridinyl]-2-(1-oxo-6,7,8,9-tetrahydropyridazino[4,5-b]indolizin-2-yl)pyridine-3-carbaldehyde.

Molecular Properties

Compound Name4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-3-pyridinyl]-2-(1-oxo-6,7,8,9-tetrahydropyridazino[4,5-b]indolizin-2-yl)pyridine-3-carbaldehyde
PubChem CID86684381
Molecular FormulaC29H29N9O3
Molecular Weight551.61 g/mol
Exact Mass551.24
IUPAC Name4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-3-pyridinyl]-2-(1-oxo-6,7,8,9-tetrahydropyridazino[4,5-b]indolizin-2-yl)pyridine-3-carbaldehyde
SMILESCN1CCn2nc(Nc3cc(-c4ccnc(-n5ncc6c(cc7n6CCCC7)c5=O)c4C=O)cn(C)c3=O)cc2C1
InChIInChI=1S/C29H29N9O3/c1-34-9-10-37-20(16-34)13-26(33-37)32-24-11-18(15-35(2)29(24)41)21-6-7-30-27(23(21)17-39)38-28(40)22-12-19-5-3-4-8-36(19)25(22)14-31-38/h6-7,11-15,17H,3-5,8-10,16H2,1-2H3,(H,32,33)
InChIKeyIMBNHLCJOHVEPC-UHFFFAOYSA-N
XLogP2.48
TPSA124.87 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.61
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-3-pyridinyl]-2-(1-oxo-6,7,8,9-tetrahydropyridazino[4,5-b]indolizin-2-yl)pyridine-3-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-3-pyridinyl]-2-(1-oxo-6,7,8,9-tetrahydropyridazino[4,5-b]indolizin-2-yl)pyridine-3-carbaldehyde?
The IUPAC name of 4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-3-pyridinyl]-2-(1-oxo-6,7,8,9-tetrahydropyridazino[4,5-b]indolizin-2-yl)pyridine-3-carbaldehyde (CID 86684381) is 4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-3-pyridinyl]-2-(1-oxo-6,7,8,9-tetrahydropyridazino[4,5-b]indolizin-2-yl)pyridine-3-carbaldehyde.
What is the SMILES notation for 4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-3-pyridinyl]-2-(1-oxo-6,7,8,9-tetrahydropyridazino[4,5-b]indolizin-2-yl)pyridine-3-carbaldehyde?
The canonical SMILES for 4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-3-pyridinyl]-2-(1-oxo-6,7,8,9-tetrahydropyridazino[4,5-b]indolizin-2-yl)pyridine-3-carbaldehyde is CN1CCn2nc(Nc3cc(-c4ccnc(-n5ncc6c(cc7n6CCCC7)c5=O)c4C=O)cn(C)c3=O)cc2C1.
What is the InChIKey of 4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-3-pyridinyl]-2-(1-oxo-6,7,8,9-tetrahydropyridazino[4,5-b]indolizin-2-yl)pyridine-3-carbaldehyde?
The InChIKey is IMBNHLCJOHVEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N9O3/c1-34-9-10-37-20(16-34)13-26(33-37)32-24-11-18(15-35(2)29(24)41)21-6-7-30-27(23(21)17-39)38-28(40)22-12-19-5-3-4-8-36(19)25(22)14-31-38/h6-7,11-15,17H,3-5,8-10,16H2,1-2H3,(H,32,33).
What are the key properties of 4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-3-pyridinyl]-2-(1-oxo-6,7,8,9-tetrahydropyridazino[4,5-b]indolizin-2-yl)pyridine-3-carbaldehyde?
4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-3-pyridinyl]-2-(1-oxo-6,7,8,9-tetrahydropyridazino[4,5-b]indolizin-2-yl)pyridine-3-carbaldehyde has a molecular weight of 551.61 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-3-pyridinyl]-2-(1-oxo-6,7,8,9-tetrahydropyridazino[4,5-b]indolizin-2-yl)pyridine-3-carbaldehyde is sourced from PubChem (CID 86684381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).