(1,1-dioxo-1,4-thiazinan-4-yl)-[4-[2-[[(2S)-heptan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]methanone;5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-2-carboxamide;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine

C78H112N16O6S — CID 157433098

About (1,1-dioxo-1,4-thiazinan-4-yl)-[4-[2-[[(2S)-heptan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]methanone;5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-2-carboxamide;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine

(1,1-dioxo-1,4-thiazinan-4-yl)-[4-[2-[[(2S)-heptan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]methanone;5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-2-carboxamide;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 157433098) has the molecular formula C78H112N16O6S and a molecular weight of 1401.93 g/mol. Its IUPAC name is (1,1-dioxo-1,4-thiazinan-4-yl)-[4-[2-[[(2S)-heptan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]methanone;5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-2-carboxamide;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

• Compound Name: (1,1-dioxo-1,4-thiazinan-4-yl)-[4-[2-[[(2S)-heptan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]methanone;5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-2-carboxamide;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
• PubChem CID: 157433098
• Molecular Formula: C78H112N16O6S
• Molecular Weight: 1401.93 g/mol
• Exact Mass: 1400.87
• IUPAC Name: (1,1-dioxo-1,4-thiazinan-4-yl)-[4-[2-[[(2S)-heptan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]methanone;5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-2-carboxamide;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
• SMILES: CCCCC[C@H](C)Nc1ncc2c(C3CCC(C(=O)N4CCS(=O)(=O)CC4)CC3)cc(C3CCC(C)CC3)n2n1.CNC(=O)c1ccc(-c2cc(C3CCC(C)CC3)n3nc(N[C@@H](C)COC)ncc23)cn1.COC[C@H](C)Nc1ncc2c(-c3ccnc(C)c3)cc(C3CCC(C)CC3)n2n1
• InChI: InChI=1S/C31H49N5O3S.C24H32N6O2.C23H31N5O/c1-4-5-6-7-23(3)33-31-32-21-29-27(20-28(36(29)34-31)25-10-8-22(2)9-11-25)24-12-14-26(15-13-24)30(37)35-16-18-40(38,39)19-17-35;1-15-5-7-17(8-6-15)21-11-19(18-9-10-20(26-12-18)23(31)25-3)22-13-27-24(29-30(21)22)28-16(2)14-32-4;1-15-5-7-18(8-6-15)21-12-20(19-9-10-24-16(2)11-19)22-13-25-23(27-28(21)22)26-17(3)14-29-4/h20-26H,4-19H2,1-3H3,(H,33,34);9-13,15-17H,5-8,14H2,1-4H3,(H,25,31)(H,28,29);9-13,15,17-18H,5-8,14H2,1-4H3,(H,26,27)/t22?,23-,24?,25?,26?;15?,16-,17?;15?,17-,18?/m000/s1
• InChIKey: BQTYBVOHFZMDPA-UZOQLHLVSA-N
• XLogP: 14.67
• TPSA: 254.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1401.93
LogP ≤ 5	14.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-1,4-thiazinan-4-yl)-[4-[2-[[(2S)-heptan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]methanone;5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-2-carboxamide;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?

The IUPAC name of (1,1-dioxo-1,4-thiazinan-4-yl)-[4-[2-[[(2S)-heptan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]methanone;5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-2-carboxamide;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 157433098) is (1,1-dioxo-1,4-thiazinan-4-yl)-[4-[2-[[(2S)-heptan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]methanone;5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-2-carboxamide;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine.

What is the SMILES notation for (1,1-dioxo-1,4-thiazinan-4-yl)-[4-[2-[[(2S)-heptan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]methanone;5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-2-carboxamide;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?

The canonical SMILES for (1,1-dioxo-1,4-thiazinan-4-yl)-[4-[2-[[(2S)-heptan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]methanone;5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-2-carboxamide;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine is CCCCC[C@H](C)Nc1ncc2c(C3CCC(C(=O)N4CCS(=O)(=O)CC4)CC3)cc(C3CCC(C)CC3)n2n1.CNC(=O)c1ccc(-c2cc(C3CCC(C)CC3)n3nc(N[C@@H](C)COC)ncc23)cn1.COC[C@H](C)Nc1ncc2c(-c3ccnc(C)c3)cc(C3CCC(C)CC3)n2n1.

What is the InChIKey of (1,1-dioxo-1,4-thiazinan-4-yl)-[4-[2-[[(2S)-heptan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]methanone;5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-2-carboxamide;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?

The InChIKey is BQTYBVOHFZMDPA-UZOQLHLVSA-N. The full InChI is InChI=1S/C31H49N5O3S.C24H32N6O2.C23H31N5O/c1-4-5-6-7-23(3)33-31-32-21-29-27(20-28(36(29)34-31)25-10-8-22(2)9-11-25)24-12-14-26(15-13-24)30(37)35-16-18-40(38,39)19-17-35;1-15-5-7-17(8-6-15)21-11-19(18-9-10-20(26-12-18)23(31)25-3)22-13-27-24(29-30(21)22)28-16(2)14-32-4;1-15-5-7-18(8-6-15)21-12-20(19-9-10-24-16(2)11-19)22-13-25-23(27-28(21)22)26-17(3)14-29-4/h20-26H,4-19H2,1-3H3,(H,33,34);9-13,15-17H,5-8,14H2,1-4H3,(H,25,31)(H,28,29);9-13,15,17-18H,5-8,14H2,1-4H3,(H,26,27)/t22?,23-,24?,25?,26?;15?,16-,17?;15?,17-,18?/m000/s1.

What are the key properties of (1,1-dioxo-1,4-thiazinan-4-yl)-[4-[2-[[(2S)-heptan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]methanone;5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-2-carboxamide;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?

(1,1-dioxo-1,4-thiazinan-4-yl)-[4-[2-[[(2S)-heptan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]methanone;5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-2-carboxamide;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 1401.93 g/mol, XLogP of 14.67, 22 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1-dioxo-1,4-thiazinan-4-yl)-[4-[2-[[(2S)-heptan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]methanone;5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-2-carboxamide;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 157433098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).