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

C31H32FN9O2 — CID 59624862

IUPAC6-[(4-aminocyclohexyl)amino]-N-(2-fluoro-4-pyridinyl)-8-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCOc1ccc(CN(c2ccccn2)c2cc(NC3CCC(N)CC3)nn3c(C(=O)Nc4ccnc(F)c4)cnc23)cc1
InChIInChI=1S/C31H32FN9O2/c1-43-24-11-5-20(6-12-24)19-40(29-4-2-3-14-35-29)25-17-28(37-22-9-7-21(33)8-10-22)39-41-26(18-36-30(25)41)31(42)38-23-13-15-34-27(32)16-23/h2-6,11-18,21-22H,7-10,19,33H2,1H3,(H,37,39)(H,34,38,42)
InChIKeyFUQPYDFFUYSRPS-UHFFFAOYSA-N
MW581.66 g/mol
LogP4.94
Rot. Bonds9

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

6-[(4-aminocyclohexyl)amino]-N-(2-fluoro-4-pyridinyl)-8-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 59624862) has the molecular formula C31H32FN9O2 and a molecular weight of 581.66 g/mol. Its IUPAC name is 6-[(4-aminocyclohexyl)amino]-N-(2-fluoro-4-pyridinyl)-8-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[(4-aminocyclohexyl)amino]-N-(2-fluoro-4-pyridinyl)-8-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]imidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID59624862
Molecular FormulaC31H32FN9O2
Molecular Weight581.66 g/mol
Exact Mass581.27
IUPAC Name6-[(4-aminocyclohexyl)amino]-N-(2-fluoro-4-pyridinyl)-8-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCOc1ccc(CN(c2ccccn2)c2cc(NC3CCC(N)CC3)nn3c(C(=O)Nc4ccnc(F)c4)cnc23)cc1
InChIInChI=1S/C31H32FN9O2/c1-43-24-11-5-20(6-12-24)19-40(29-4-2-3-14-35-29)25-17-28(37-22-9-7-21(33)8-10-22)39-41-26(18-36-30(25)41)31(42)38-23-13-15-34-27(32)16-23/h2-6,11-18,21-22H,7-10,19,33H2,1H3,(H,37,39)(H,34,38,42)
InChIKeyFUQPYDFFUYSRPS-UHFFFAOYSA-N
XLogP4.94
TPSA135.59 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.66
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-aminocyclohexyl)amino]-N-(2-fluoro-4-pyridinyl)-8-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]imidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 6-[(4-aminocyclohexyl)amino]-N-(2-fluoro-4-pyridinyl)-8-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]imidazo[1,2-b]pyridazine-3-carboxamide (CID 59624862) is 6-[(4-aminocyclohexyl)amino]-N-(2-fluoro-4-pyridinyl)-8-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]imidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 6-[(4-aminocyclohexyl)amino]-N-(2-fluoro-4-pyridinyl)-8-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]imidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 6-[(4-aminocyclohexyl)amino]-N-(2-fluoro-4-pyridinyl)-8-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]imidazo[1,2-b]pyridazine-3-carboxamide is COc1ccc(CN(c2ccccn2)c2cc(NC3CCC(N)CC3)nn3c(C(=O)Nc4ccnc(F)c4)cnc23)cc1.
What is the InChIKey of 6-[(4-aminocyclohexyl)amino]-N-(2-fluoro-4-pyridinyl)-8-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]imidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is FUQPYDFFUYSRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN9O2/c1-43-24-11-5-20(6-12-24)19-40(29-4-2-3-14-35-29)25-17-28(37-22-9-7-21(33)8-10-22)39-41-26(18-36-30(25)41)31(42)38-23-13-15-34-27(32)16-23/h2-6,11-18,21-22H,7-10,19,33H2,1H3,(H,37,39)(H,34,38,42).
What are the key properties of 6-[(4-aminocyclohexyl)amino]-N-(2-fluoro-4-pyridinyl)-8-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]imidazo[1,2-b]pyridazine-3-carboxamide?
6-[(4-aminocyclohexyl)amino]-N-(2-fluoro-4-pyridinyl)-8-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 581.66 g/mol, XLogP of 4.94, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-aminocyclohexyl)amino]-N-(2-fluoro-4-pyridinyl)-8-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 59624862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).