3-cyano-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxamide;3-cyano-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylic acid;(4S)-3,4-dihydro-2H-chromen-4-amine;sulfane

C42H48N10O5S2 — CID 163461249

About 3-cyano-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxamide;3-cyano-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylic acid;(4S)-3,4-dihydro-2H-chromen-4-amine;sulfane

3-cyano-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxamide;3-cyano-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylic acid;(4S)-3,4-dihydro-2H-chromen-4-amine;sulfane (PubChem CID 163461249) has the molecular formula C42H48N10O5S2 and a molecular weight of 837.04 g/mol. Its IUPAC name is 3-cyano-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxamide;3-cyano-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylic acid;(4S)-3,4-dihydro-2H-chromen-4-amine;sulfane.

Molecular Properties

• Compound Name: 3-cyano-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxamide;3-cyano-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylic acid;(4S)-3,4-dihydro-2H-chromen-4-amine;sulfane
• PubChem CID: 163461249
• Molecular Formula: C42H48N10O5S2
• Molecular Weight: 837.04 g/mol
• Exact Mass: 836.33
• IUPAC Name: 3-cyano-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxamide;3-cyano-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylic acid;(4S)-3,4-dihydro-2H-chromen-4-amine;sulfane
• SMILES: Cc1nc2c(C(C)C)c(C(=O)N[C@H]3CCOc4ccccc43)cnn2c1C#N.Cc1nc2c(C(C)C)c(C(=O)O)cnn2c1C#N.N[C@H]1CCOc2ccccc21.S.S
• InChI: InChI=1S/C21H21N5O2.C12H12N4O2.C9H11NO.2H2S/c1-12(2)19-15(11-23-26-17(10-22)13(3)24-20(19)26)21(27)25-16-8-9-28-18-7-5-4-6-14(16)18;1-6(2)10-8(12(17)18)5-14-16-9(4-13)7(3)15-11(10)16;10-8-5-6-11-9-4-2-1-3-7(8)9;;/h4-7,11-12,16H,8-9H2,1-3H3,(H,25,27);5-6H,1-3H3,(H,17,18);1-4,8H,5-6,10H2;2*1H2/t16-;;8-;;/m0.0../s1
• InChIKey: BOTJACFLUDFVQP-DJKAIVEJSA-N
• XLogP: 6.71
• TPSA: 218.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.04
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxamide;3-cyano-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylic acid;(4S)-3,4-dihydro-2H-chromen-4-amine;sulfane?

The IUPAC name of 3-cyano-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxamide;3-cyano-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylic acid;(4S)-3,4-dihydro-2H-chromen-4-amine;sulfane (CID 163461249) is 3-cyano-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxamide;3-cyano-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylic acid;(4S)-3,4-dihydro-2H-chromen-4-amine;sulfane.

What is the SMILES notation for 3-cyano-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxamide;3-cyano-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylic acid;(4S)-3,4-dihydro-2H-chromen-4-amine;sulfane?

The canonical SMILES for 3-cyano-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxamide;3-cyano-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylic acid;(4S)-3,4-dihydro-2H-chromen-4-amine;sulfane is Cc1nc2c(C(C)C)c(C(=O)N[C@H]3CCOc4ccccc43)cnn2c1C#N.Cc1nc2c(C(C)C)c(C(=O)O)cnn2c1C#N.N[C@H]1CCOc2ccccc21.S.S.

What is the InChIKey of 3-cyano-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxamide;3-cyano-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylic acid;(4S)-3,4-dihydro-2H-chromen-4-amine;sulfane?

The InChIKey is BOTJACFLUDFVQP-DJKAIVEJSA-N. The full InChI is InChI=1S/C21H21N5O2.C12H12N4O2.C9H11NO.2H2S/c1-12(2)19-15(11-23-26-17(10-22)13(3)24-20(19)26)21(27)25-16-8-9-28-18-7-5-4-6-14(16)18;1-6(2)10-8(12(17)18)5-14-16-9(4-13)7(3)15-11(10)16;10-8-5-6-11-9-4-2-1-3-7(8)9;;/h4-7,11-12,16H,8-9H2,1-3H3,(H,25,27);5-6H,1-3H3,(H,17,18);1-4,8H,5-6,10H2;2*1H2/t16-;;8-;;/m0.0../s1.

What are the key properties of 3-cyano-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxamide;3-cyano-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylic acid;(4S)-3,4-dihydro-2H-chromen-4-amine;sulfane?

3-cyano-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxamide;3-cyano-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylic acid;(4S)-3,4-dihydro-2H-chromen-4-amine;sulfane has a molecular weight of 837.04 g/mol, XLogP of 6.71, 5 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxamide;3-cyano-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylic acid;(4S)-3,4-dihydro-2H-chromen-4-amine;sulfane is sourced from PubChem (CID 163461249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).