4-[4-amino-5-(7-chloro-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-N,N-dimethylpiperidine-1-carboxamide;4-[4-amino-5-(1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-N,N-dimethylpiperidine-1-carboxamide;4-[4-amino-5-(7-methylsulfonyl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;methyl 4-[4-amino-5-(7-methylsulfonyl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate

C85H93ClN28O10S2 — CID 161183334

About 4-[4-amino-5-(7-chloro-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-N,N-dimethylpiperidine-1-carboxamide;4-[4-amino-5-(1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-N,N-dimethylpiperidine-1-carboxamide;4-[4-amino-5-(7-methylsulfonyl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;methyl 4-[4-amino-5-(7-methylsulfonyl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate

4-[4-amino-5-(7-chloro-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-N,N-dimethylpiperidine-1-carboxamide;4-[4-amino-5-(1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-N,N-dimethylpiperidine-1-carboxamide;4-[4-amino-5-(7-methylsulfonyl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;methyl 4-[4-amino-5-(7-methylsulfonyl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate (PubChem CID 161183334) has the molecular formula C85H93ClN28O10S2 and a molecular weight of 1766.45 g/mol. Its IUPAC name is 4-[4-amino-5-(7-chloro-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-N,N-dimethylpiperidine-1-carboxamide;4-[4-amino-5-(1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-N,N-dimethylpiperidine-1-carboxamide;4-[4-amino-5-(7-methylsulfonyl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;methyl 4-[4-amino-5-(7-methylsulfonyl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: 4-[4-amino-5-(7-chloro-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-N,N-dimethylpiperidine-1-carboxamide;4-[4-amino-5-(1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-N,N-dimethylpiperidine-1-carboxamide;4-[4-amino-5-(7-methylsulfonyl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;methyl 4-[4-amino-5-(7-methylsulfonyl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate
• PubChem CID: 161183334
• Molecular Formula: C85H93ClN28O10S2
• Molecular Weight: 1766.45 g/mol
• Exact Mass: 1764.68
• IUPAC Name: 4-[4-amino-5-(7-chloro-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-N,N-dimethylpiperidine-1-carboxamide;4-[4-amino-5-(1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-N,N-dimethylpiperidine-1-carboxamide;4-[4-amino-5-(7-methylsulfonyl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;methyl 4-[4-amino-5-(7-methylsulfonyl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate
• SMILES: CN(C)C(=O)N1CCC(c2nc(-c3cc4cccc(Cl)c4[nH]3)c3c(N)ncnn23)CC1.CN(C)C(=O)N1CCC(c2nc(-c3cc4ccccc4[nH]3)c3c(N)ncnn23)CC1.COC(=O)C1CCC(c2nc(-c3cc4cccc(S(C)(=O)=O)c4[nH]3)c3c(N)ncnn23)CC1.CS(=O)(=O)c1cccc2cc(-c3nc(C4CCC(C(=O)O)CC4)n4ncnc(N)c34)[nH]c12
• InChI: InChI=1S/C22H24N6O4S.C21H23ClN8O.C21H24N8O.C21H22N6O4S/c1-32-22(29)13-8-6-12(7-9-13)21-27-18(19-20(23)24-11-25-28(19)21)15-10-14-4-3-5-16(17(14)26-15)33(2,30)31;1-28(2)21(31)29-8-6-12(7-9-29)20-27-17(18-19(23)24-11-25-30(18)20)15-10-13-4-3-5-14(22)16(13)26-15;1-27(2)21(30)28-9-7-13(8-10-28)20-26-17(18-19(22)23-12-24-29(18)20)16-11-14-5-3-4-6-15(14)25-16;1-32(30,31)15-4-2-3-13-9-14(25-16(13)15)17-18-19(22)23-10-24-27(18)20(26-17)11-5-7-12(8-6-11)21(28)29/h3-5,10-13,26H,6-9H2,1-2H3,(H2,23,24,25);3-5,10-12,26H,6-9H2,1-2H3,(H2,23,24,25);3-6,11-13,25H,7-10H2,1-2H3,(H2,22,23,24);2-4,9-12,25H,5-8H2,1H3,(H,28,29)(H2,22,23,24)
• InChIKey: USTMFIWVJAMANQ-UHFFFAOYSA-N
• XLogP: 11.41
• TPSA: 518.54 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 29
• Rotatable Bonds: 12
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1766.45
LogP ≤ 5	11.41
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-5-(7-chloro-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-N,N-dimethylpiperidine-1-carboxamide;4-[4-amino-5-(1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-N,N-dimethylpiperidine-1-carboxamide;4-[4-amino-5-(7-methylsulfonyl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;methyl 4-[4-amino-5-(7-methylsulfonyl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate?

The IUPAC name of 4-[4-amino-5-(7-chloro-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-N,N-dimethylpiperidine-1-carboxamide;4-[4-amino-5-(1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-N,N-dimethylpiperidine-1-carboxamide;4-[4-amino-5-(7-methylsulfonyl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;methyl 4-[4-amino-5-(7-methylsulfonyl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate (CID 161183334) is 4-[4-amino-5-(7-chloro-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-N,N-dimethylpiperidine-1-carboxamide;4-[4-amino-5-(1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-N,N-dimethylpiperidine-1-carboxamide;4-[4-amino-5-(7-methylsulfonyl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;methyl 4-[4-amino-5-(7-methylsulfonyl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate.

What is the SMILES notation for 4-[4-amino-5-(7-chloro-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-N,N-dimethylpiperidine-1-carboxamide;4-[4-amino-5-(1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-N,N-dimethylpiperidine-1-carboxamide;4-[4-amino-5-(7-methylsulfonyl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;methyl 4-[4-amino-5-(7-methylsulfonyl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate?

The canonical SMILES for 4-[4-amino-5-(7-chloro-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-N,N-dimethylpiperidine-1-carboxamide;4-[4-amino-5-(1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-N,N-dimethylpiperidine-1-carboxamide;4-[4-amino-5-(7-methylsulfonyl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;methyl 4-[4-amino-5-(7-methylsulfonyl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate is CN(C)C(=O)N1CCC(c2nc(-c3cc4cccc(Cl)c4[nH]3)c3c(N)ncnn23)CC1.CN(C)C(=O)N1CCC(c2nc(-c3cc4ccccc4[nH]3)c3c(N)ncnn23)CC1.COC(=O)C1CCC(c2nc(-c3cc4cccc(S(C)(=O)=O)c4[nH]3)c3c(N)ncnn23)CC1.CS(=O)(=O)c1cccc2cc(-c3nc(C4CCC(C(=O)O)CC4)n4ncnc(N)c34)[nH]c12.

What is the InChIKey of 4-[4-amino-5-(7-chloro-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-N,N-dimethylpiperidine-1-carboxamide;4-[4-amino-5-(1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-N,N-dimethylpiperidine-1-carboxamide;4-[4-amino-5-(7-methylsulfonyl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;methyl 4-[4-amino-5-(7-methylsulfonyl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate?

The InChIKey is USTMFIWVJAMANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O4S.C21H23ClN8O.C21H24N8O.C21H22N6O4S/c1-32-22(29)13-8-6-12(7-9-13)21-27-18(19-20(23)24-11-25-28(19)21)15-10-14-4-3-5-16(17(14)26-15)33(2,30)31;1-28(2)21(31)29-8-6-12(7-9-29)20-27-17(18-19(23)24-11-25-30(18)20)15-10-13-4-3-5-14(22)16(13)26-15;1-27(2)21(30)28-9-7-13(8-10-28)20-26-17(18-19(22)23-12-24-29(18)20)16-11-14-5-3-4-6-15(14)25-16;1-32(30,31)15-4-2-3-13-9-14(25-16(13)15)17-18-19(22)23-10-24-27(18)20(26-17)11-5-7-12(8-6-11)21(28)29/h3-5,10-13,26H,6-9H2,1-2H3,(H2,23,24,25);3-5,10-12,26H,6-9H2,1-2H3,(H2,23,24,25);3-6,11-13,25H,7-10H2,1-2H3,(H2,22,23,24);2-4,9-12,25H,5-8H2,1H3,(H,28,29)(H2,22,23,24).

What are the key properties of 4-[4-amino-5-(7-chloro-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-N,N-dimethylpiperidine-1-carboxamide;4-[4-amino-5-(1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-N,N-dimethylpiperidine-1-carboxamide;4-[4-amino-5-(7-methylsulfonyl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;methyl 4-[4-amino-5-(7-methylsulfonyl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate?

4-[4-amino-5-(7-chloro-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-N,N-dimethylpiperidine-1-carboxamide;4-[4-amino-5-(1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-N,N-dimethylpiperidine-1-carboxamide;4-[4-amino-5-(7-methylsulfonyl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;methyl 4-[4-amino-5-(7-methylsulfonyl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate has a molecular weight of 1766.45 g/mol, XLogP of 11.41, 12 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-5-(7-chloro-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-N,N-dimethylpiperidine-1-carboxamide;4-[4-amino-5-(1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-N,N-dimethylpiperidine-1-carboxamide;4-[4-amino-5-(7-methylsulfonyl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;methyl 4-[4-amino-5-(7-methylsulfonyl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 161183334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).