N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-4-[[2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide

C25H28N8O3S — CID 126484258

IUPACN-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-4-[[2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide
SMILESCc1cccc(-c2nc(Nc3ccncc3C(=O)NCCCN3CCS(=O)(=O)CC3)c3cccn3n2)n1
InChIInChI=1S/C25H28N8O3S/c1-18-5-2-6-21(28-18)23-30-24(22-7-3-12-33(22)31-23)29-20-8-10-26-17-19(20)25(34)27-9-4-11-32-13-15-37(35,36)16-14-32/h2-3,5-8,10,12,17H,4,9,11,13-16H2,1H3,(H,27,34)(H,26,29,30,31)
InChIKeyBVTYIRKITDNRAI-UHFFFAOYSA-N
MW520.62 g/mol
LogP2.09
Rot. Bonds8

About N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-4-[[2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide

N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-4-[[2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide (PubChem CID 126484258) has the molecular formula C25H28N8O3S and a molecular weight of 520.62 g/mol. Its IUPAC name is N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-4-[[2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-4-[[2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide
PubChem CID126484258
Molecular FormulaC25H28N8O3S
Molecular Weight520.62 g/mol
Exact Mass520.20
IUPAC NameN-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-4-[[2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide
SMILESCc1cccc(-c2nc(Nc3ccncc3C(=O)NCCCN3CCS(=O)(=O)CC3)c3cccn3n2)n1
InChIInChI=1S/C25H28N8O3S/c1-18-5-2-6-21(28-18)23-30-24(22-7-3-12-33(22)31-23)29-20-8-10-26-17-19(20)25(34)27-9-4-11-32-13-15-37(35,36)16-14-32/h2-3,5-8,10,12,17H,4,9,11,13-16H2,1H3,(H,27,34)(H,26,29,30,31)
InChIKeyBVTYIRKITDNRAI-UHFFFAOYSA-N
XLogP2.09
TPSA134.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.62
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-4-[[2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide with MolForge

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Related Compounds

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CID 134551591
US10774086, Example 5
CID 134551847
US10774086, Example 12
CID 134551927
5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[[4,6-dimethyl-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]pyridine-2-carboxamide
CID 118733359
[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-(2-methylsulfonylphenyl)methanone
CID 45280146
N-[2-[(2S)-2-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 58029357
2,6-difluoro-3-(propylsulfonylamino)-N-(2-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)benzamide
CID 67053220
1-(4-(4-Methylpiperazine-carbonyl)phenyl)-3-(4-(6-((4-(methylsulfonyl)piperazin-1-yl)methyl)-4-morpholinopyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl)urea
CID 72549327
1-[4-[4-(Dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea
CID 72549551
US10336761, Example 166
CID 126499983
N-[6-methyl-5-(7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyridin-3-yl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 90463625
2-fluoro-N-(6-(4-(4-fluorophenyl)-1-(1-(2-(methylsulfonyl)acetyl)piperidin-4-yl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)isonicotinamide
CID 118538724

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-4-[[2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide?
The IUPAC name of N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-4-[[2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide (CID 126484258) is N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-4-[[2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-4-[[2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide?
The canonical SMILES for N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-4-[[2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide is Cc1cccc(-c2nc(Nc3ccncc3C(=O)NCCCN3CCS(=O)(=O)CC3)c3cccn3n2)n1.
What is the InChIKey of N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-4-[[2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide?
The InChIKey is BVTYIRKITDNRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O3S/c1-18-5-2-6-21(28-18)23-30-24(22-7-3-12-33(22)31-23)29-20-8-10-26-17-19(20)25(34)27-9-4-11-32-13-15-37(35,36)16-14-32/h2-3,5-8,10,12,17H,4,9,11,13-16H2,1H3,(H,27,34)(H,26,29,30,31).
What are the key properties of N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-4-[[2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide?
N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-4-[[2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide has a molecular weight of 520.62 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-4-[[2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 126484258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).