6-[(4-aminocyclohexyl)amino]-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide

C29H33FN8O2 — CID 59624423

IUPAC6-[(4-aminocyclohexyl)amino]-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCOc1ccc(CN(c2cc(NC3CCC(N)CC3)nn3c(C(=O)Nc4ccncc4F)cnc23)C2CC2)cc1
InChIInChI=1S/C29H33FN8O2/c1-40-22-10-2-18(3-11-22)17-37(21-8-9-21)25-14-27(34-20-6-4-19(31)5-7-20)36-38-26(16-33-28(25)38)29(39)35-24-12-13-32-15-23(24)30/h2-3,10-16,19-21H,4-9,17,31H2,1H3,(H,34,36)(H,32,35,39)
InChIKeyNXQHINNRPHWJFA-UHFFFAOYSA-N
MW544.64 g/mol
LogP4.38
Rot. Bonds9

About 6-[(4-aminocyclohexyl)amino]-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide

6-[(4-aminocyclohexyl)amino]-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 59624423) has the molecular formula C29H33FN8O2 and a molecular weight of 544.64 g/mol. Its IUPAC name is 6-[(4-aminocyclohexyl)amino]-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[(4-aminocyclohexyl)amino]-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID59624423
Molecular FormulaC29H33FN8O2
Molecular Weight544.64 g/mol
Exact Mass544.27
IUPAC Name6-[(4-aminocyclohexyl)amino]-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCOc1ccc(CN(c2cc(NC3CCC(N)CC3)nn3c(C(=O)Nc4ccncc4F)cnc23)C2CC2)cc1
InChIInChI=1S/C29H33FN8O2/c1-40-22-10-2-18(3-11-22)17-37(21-8-9-21)25-14-27(34-20-6-4-19(31)5-7-20)36-38-26(16-33-28(25)38)29(39)35-24-12-13-32-15-23(24)30/h2-3,10-16,19-21H,4-9,17,31H2,1H3,(H,34,36)(H,32,35,39)
InChIKeyNXQHINNRPHWJFA-UHFFFAOYSA-N
XLogP4.38
TPSA122.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.64
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

Analyze 6-[(4-aminocyclohexyl)amino]-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide 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 6-[(4-aminocyclohexyl)amino]-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 6-[(4-aminocyclohexyl)amino]-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide (CID 59624423) is 6-[(4-aminocyclohexyl)amino]-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 6-[(4-aminocyclohexyl)amino]-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 6-[(4-aminocyclohexyl)amino]-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide is COc1ccc(CN(c2cc(NC3CCC(N)CC3)nn3c(C(=O)Nc4ccncc4F)cnc23)C2CC2)cc1.
What is the InChIKey of 6-[(4-aminocyclohexyl)amino]-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is NXQHINNRPHWJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN8O2/c1-40-22-10-2-18(3-11-22)17-37(21-8-9-21)25-14-27(34-20-6-4-19(31)5-7-20)36-38-26(16-33-28(25)38)29(39)35-24-12-13-32-15-23(24)30/h2-3,10-16,19-21H,4-9,17,31H2,1H3,(H,34,36)(H,32,35,39).
What are the key properties of 6-[(4-aminocyclohexyl)amino]-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide?
6-[(4-aminocyclohexyl)amino]-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 544.64 g/mol, XLogP of 4.38, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-aminocyclohexyl)amino]-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 59624423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).