4-amino-6-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide

C27H24N8O2 — CID 134164136

IUPAC4-amino-6-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCOCc1ccc(NC(=O)c2c(C#Cc3cnc4cccnn34)n(C3(C)CC3)c3ncnc(N)c23)cc1
InChIInChI=1S/C27H24N8O2/c1-27(11-12-27)34-20(10-9-19-14-29-21-4-3-13-32-35(19)21)22(23-24(28)30-16-31-25(23)34)26(36)33-18-7-5-17(6-8-18)15-37-2/h3-8,13-14,16H,11-12,15H2,1-2H3,(H,33,36)(H2,28,30,31)
InChIKeyNAHBRICOVOIKTM-UHFFFAOYSA-N
MW492.54 g/mol
LogP3.36
Rot. Bonds5

About 4-amino-6-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide

4-amino-6-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 134164136) has the molecular formula C27H24N8O2 and a molecular weight of 492.54 g/mol. Its IUPAC name is 4-amino-6-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-6-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
PubChem CID134164136
Molecular FormulaC27H24N8O2
Molecular Weight492.54 g/mol
Exact Mass492.20
IUPAC Name4-amino-6-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCOCc1ccc(NC(=O)c2c(C#Cc3cnc4cccnn34)n(C3(C)CC3)c3ncnc(N)c23)cc1
InChIInChI=1S/C27H24N8O2/c1-27(11-12-27)34-20(10-9-19-14-29-21-4-3-13-32-35(19)21)22(23-24(28)30-16-31-25(23)34)26(36)33-18-7-5-17(6-8-18)15-37-2/h3-8,13-14,16H,11-12,15H2,1-2H3,(H,33,36)(H2,28,30,31)
InChIKeyNAHBRICOVOIKTM-UHFFFAOYSA-N
XLogP3.36
TPSA125.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-amino-6-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide with MolForge

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Related Compounds

Vepafestinib
CID 134164132
2-(5-hydroxymethyl-1-methyl-1H-indazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid tert-butylamide
CID 71279453
Ex. Cpd. 175
CID 130384343
Ex. Cpd. 48
CID 134164094
Ex. Cpd. 205
CID 134164234
Ex. Cpd. 206
CID 134164237
N-[3-[5-(hydroxymethyl)-3-pyridinyl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68357906
Methyl 3-(8-(6-(2-methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoate
CID 71525521
5-(methoxymethyl)-1-methyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]pyrazole-3-carboxamide
CID 90683939
8-[[(3R,4R)-1-(1-cyanocyclopropanecarbonyl)-4-methylpyrrolidin-3-yl]amino]-2-(6-methoxy-3-pyridinyl)imidazo[1,2-b]pyridazine-7-carboxamide
CID 129626873
Ex. Cpd. 130
CID 130384340
Ex. Cpd. 21
CID 134164070

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-6-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 134164136) is 4-amino-6-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-6-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-6-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide is COCc1ccc(NC(=O)c2c(C#Cc3cnc4cccnn34)n(C3(C)CC3)c3ncnc(N)c23)cc1.
What is the InChIKey of 4-amino-6-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is NAHBRICOVOIKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N8O2/c1-27(11-12-27)34-20(10-9-19-14-29-21-4-3-13-32-35(19)21)22(23-24(28)30-16-31-25(23)34)26(36)33-18-7-5-17(6-8-18)15-37-2/h3-8,13-14,16H,11-12,15H2,1-2H3,(H,33,36)(H2,28,30,31).
What are the key properties of 4-amino-6-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
4-amino-6-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 492.54 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 134164136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).