deuterio(fluoro)methane;6-(3,5-dimethylanilino)-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide;bis(6-(3,5-dimethylanilino)-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxylic acid);ethyl 6-(3,5-dimethylanilino)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate — IUPAC name, SMILES, InChIKey & properties

Name: deuterio(fluoro)methane;6-(3,5-dimethylanilino)-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide;bis(6-(3,5-dimethylanilino)-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxylic acid);ethyl 6-(3,5-dimethylanilino)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About deuterio(fluoro)methane;6-(3,5-dimethylanilino)-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide;bis(6-(3,5-dimethylanilino)-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxylic acid);ethyl 6-(3,5-dimethylanilino)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate

deuterio(fluoro)methane;6-(3,5-dimethylanilino)-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide;bis(6-(3,5-dimethylanilino)-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxylic acid);ethyl 6-(3,5-dimethylanilino)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate (PubChem CID 157139067) has the molecular formula C75H84FN21O8 and a molecular weight of 1427.64 g/mol. Its IUPAC name is deuterio(fluoro)methane;6-(3,5-dimethylanilino)-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide;bis(6-(3,5-dimethylanilino)-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxylic acid);ethyl 6-(3,5-dimethylanilino)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate.

Molecular Properties

Compound Name	deuterio(fluoro)methane;6-(3,5-dimethylanilino)-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide;bis(6-(3,5-dimethylanilino)-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxylic acid);ethyl 6-(3,5-dimethylanilino)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate
PubChem CID	157139067
Molecular Formula	C75H84FN21O8
Molecular Weight	1427.64 g/mol
Exact Mass	1426.69
IUPAC Name	deuterio(fluoro)methane;6-(3,5-dimethylanilino)-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide;bis(6-(3,5-dimethylanilino)-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxylic acid);ethyl 6-(3,5-dimethylanilino)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate
SMILES	CCOC(=O)c1cnc2c(N(C)Cc3ccc(OC)cc3)cc(Nc3cc(C)cc(C)c3)nn12.CNc1cc(Nc2cc(C)cc(C)c2)nn2c(C(=O)O)cnc12.CNc1cc(Nc2cc(C)cc(C)c2)nn2c(C(=O)O)cnc12.CNc1cc(Nc2cc(C)cc(C)c2)nn2c(C(N)=O)cnc12.[2H]CF
InChI	InChI=1S/C26H29N5O3.C16H18N6O.2C16H17N5O2.CH3F/c1-6-34-26(32)23-15-27-25-22(30(4)16-19-7-9-21(33-5)10-8-19)14-24(29-31(23)25)28-20-12-17(2)11-18(3)13-20;1-9-4-10(2)6-11(5-9)20-14-7-12(18-3)16-19-8-13(15(17)23)22(16)21-14;21-9-4-10(2)6-11(5-9)19-14-7-12(17-3)15-18-8-13(16(22)23)21(15)20-14;1-2/h7-15H,6,16H2,1-5H3,(H,28,29);4-8,18H,1-3H3,(H2,17,23)(H,20,21);24-8,17H,1-3H3,(H,19,20)(H,22,23);1H3/i;;;;1D
InChIKey	AJYZKMIKTOVLAT-KBJZJHATSA-N
XLogP	13.39
TPSA	361.43 Å²
H-Bond Donors	10
H-Bond Acceptors	26
Rotatable Bonds	20
Heavy Atoms	105
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1427.64
LogP ≤ 5	13.39
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of deuterio(fluoro)methane;6-(3,5-dimethylanilino)-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide;bis(6-(3,5-dimethylanilino)-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxylic acid);ethyl 6-(3,5-dimethylanilino)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate?

The IUPAC name of deuterio(fluoro)methane;6-(3,5-dimethylanilino)-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide;bis(6-(3,5-dimethylanilino)-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxylic acid);ethyl 6-(3,5-dimethylanilino)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate (CID 157139067) is deuterio(fluoro)methane;6-(3,5-dimethylanilino)-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide;bis(6-(3,5-dimethylanilino)-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxylic acid);ethyl 6-(3,5-dimethylanilino)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate.

What is the SMILES notation for deuterio(fluoro)methane;6-(3,5-dimethylanilino)-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide;bis(6-(3,5-dimethylanilino)-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxylic acid);ethyl 6-(3,5-dimethylanilino)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate?

The canonical SMILES for deuterio(fluoro)methane;6-(3,5-dimethylanilino)-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide;bis(6-(3,5-dimethylanilino)-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxylic acid);ethyl 6-(3,5-dimethylanilino)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate is CCOC(=O)c1cnc2c(N(C)Cc3ccc(OC)cc3)cc(Nc3cc(C)cc(C)c3)nn12.CNc1cc(Nc2cc(C)cc(C)c2)nn2c(C(=O)O)cnc12.CNc1cc(Nc2cc(C)cc(C)c2)nn2c(C(=O)O)cnc12.CNc1cc(Nc2cc(C)cc(C)c2)nn2c(C(N)=O)cnc12.[2H]CF.

What is the InChIKey of deuterio(fluoro)methane;6-(3,5-dimethylanilino)-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide;bis(6-(3,5-dimethylanilino)-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxylic acid);ethyl 6-(3,5-dimethylanilino)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate?

The InChIKey is AJYZKMIKTOVLAT-KBJZJHATSA-N. The full InChI is InChI=1S/C26H29N5O3.C16H18N6O.2C16H17N5O2.CH3F/c1-6-34-26(32)23-15-27-25-22(30(4)16-19-7-9-21(33-5)10-8-19)14-24(29-31(23)25)28-20-12-17(2)11-18(3)13-20;1-9-4-10(2)6-11(5-9)20-14-7-12(18-3)16-19-8-13(15(17)23)22(16)21-14;2*1-9-4-10(2)6-11(5-9)19-14-7-12(17-3)15-18-8-13(16(22)23)21(15)20-14;1-2/h7-15H,6,16H2,1-5H3,(H,28,29);4-8,18H,1-3H3,(H2,17,23)(H,20,21);2*4-8,17H,1-3H3,(H,19,20)(H,22,23);1H3/i;;;;1D.

What are the key properties of deuterio(fluoro)methane;6-(3,5-dimethylanilino)-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide;bis(6-(3,5-dimethylanilino)-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxylic acid);ethyl 6-(3,5-dimethylanilino)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate?

Where does this data come from?

All data for deuterio(fluoro)methane;6-(3,5-dimethylanilino)-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide;bis(6-(3,5-dimethylanilino)-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxylic acid);ethyl 6-(3,5-dimethylanilino)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate is sourced from PubChem (CID 157139067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).