N-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-2-methyl-1,3-benzothiazol-6-amine

C25H19FN8S — CID 126484422

IUPACN-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-2-methyl-1,3-benzothiazol-6-amine
SMILESCc1nc2ccc(NCc3ccn4nc(-c5ccccn5)nc(Nc5ccncc5F)c34)cc2s1
InChIInChI=1S/C25H19FN8S/c1-15-30-20-6-5-17(12-22(20)35-15)29-13-16-8-11-34-23(16)25(31-19-7-10-27-14-18(19)26)32-24(33-34)21-4-2-3-9-28-21/h2-12,14,29H,13H2,1H3,(H,27,31,32,33)
InChIKeyUCFZGDCIGAAGBX-UHFFFAOYSA-N
MW482.55 g/mol
LogP5.60
Rot. Bonds6

About N-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-2-methyl-1,3-benzothiazol-6-amine

N-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-2-methyl-1,3-benzothiazol-6-amine (PubChem CID 126484422) has the molecular formula C25H19FN8S and a molecular weight of 482.55 g/mol. Its IUPAC name is N-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-2-methyl-1,3-benzothiazol-6-amine.

Molecular Properties

Compound NameN-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-2-methyl-1,3-benzothiazol-6-amine
PubChem CID126484422
Molecular FormulaC25H19FN8S
Molecular Weight482.55 g/mol
Exact Mass482.14
IUPAC NameN-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-2-methyl-1,3-benzothiazol-6-amine
SMILESCc1nc2ccc(NCc3ccn4nc(-c5ccccn5)nc(Nc5ccncc5F)c34)cc2s1
InChIInChI=1S/C25H19FN8S/c1-15-30-20-6-5-17(12-22(20)35-15)29-13-16-8-11-34-23(16)25(31-19-7-10-27-14-18(19)26)32-24(33-34)21-4-2-3-9-28-21/h2-12,14,29H,13H2,1H3,(H,27,31,32,33)
InChIKeyUCFZGDCIGAAGBX-UHFFFAOYSA-N
XLogP5.60
TPSA92.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.55
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-2-methyl-1,3-benzothiazol-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-2-methyl-1,3-benzothiazol-6-amine?
The IUPAC name of N-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-2-methyl-1,3-benzothiazol-6-amine (CID 126484422) is N-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-2-methyl-1,3-benzothiazol-6-amine.
What is the SMILES notation for N-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-2-methyl-1,3-benzothiazol-6-amine?
The canonical SMILES for N-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-2-methyl-1,3-benzothiazol-6-amine is Cc1nc2ccc(NCc3ccn4nc(-c5ccccn5)nc(Nc5ccncc5F)c34)cc2s1.
What is the InChIKey of N-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-2-methyl-1,3-benzothiazol-6-amine?
The InChIKey is UCFZGDCIGAAGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN8S/c1-15-30-20-6-5-17(12-22(20)35-15)29-13-16-8-11-34-23(16)25(31-19-7-10-27-14-18(19)26)32-24(33-34)21-4-2-3-9-28-21/h2-12,14,29H,13H2,1H3,(H,27,31,32,33).
What are the key properties of N-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-2-methyl-1,3-benzothiazol-6-amine?
N-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-2-methyl-1,3-benzothiazol-6-amine has a molecular weight of 482.55 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-2-methyl-1,3-benzothiazol-6-amine is sourced from PubChem (CID 126484422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).