3-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]adamantan-1-ol

C27H28FN7O — CID 135271423

IUPAC3-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]adamantan-1-ol
SMILESOC12CC3CC(C1)CC(NCc1ccn4nc(-c5ccccn5)nc(Nc5ccncc5F)c14)(C3)C2
InChIInChI=1S/C27H28FN7O/c28-20-15-29-7-4-21(20)32-25-23-19(5-8-35(23)34-24(33-25)22-3-1-2-6-30-22)14-31-26-10-17-9-18(11-26)13-27(36,12-17)16-26/h1-8,15,17-18,31,36H,9-14,16H2,(H,29,32,33,34)
InChIKeyGIJVUYWUMOEEJF-UHFFFAOYSA-N
MW485.57 g/mol
LogP4.24
Rot. Bonds6

About 3-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]adamantan-1-ol

3-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]adamantan-1-ol (PubChem CID 135271423) has the molecular formula C27H28FN7O and a molecular weight of 485.57 g/mol. Its IUPAC name is 3-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]adamantan-1-ol.

Molecular Properties

Compound Name3-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]adamantan-1-ol
PubChem CID135271423
Molecular FormulaC27H28FN7O
Molecular Weight485.57 g/mol
Exact Mass485.23
IUPAC Name3-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]adamantan-1-ol
SMILESOC12CC3CC(C1)CC(NCc1ccn4nc(-c5ccccn5)nc(Nc5ccncc5F)c14)(C3)C2
InChIInChI=1S/C27H28FN7O/c28-20-15-29-7-4-21(20)32-25-23-19(5-8-35(23)34-24(33-25)22-3-1-2-6-30-22)14-31-26-10-17-9-18(11-26)13-27(36,12-17)16-26/h1-8,15,17-18,31,36H,9-14,16H2,(H,29,32,33,34)
InChIKeyGIJVUYWUMOEEJF-UHFFFAOYSA-N
XLogP4.24
TPSA100.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]adamantan-1-ol?
The IUPAC name of 3-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]adamantan-1-ol (CID 135271423) is 3-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]adamantan-1-ol.
What is the SMILES notation for 3-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]adamantan-1-ol?
The canonical SMILES for 3-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]adamantan-1-ol is OC12CC3CC(C1)CC(NCc1ccn4nc(-c5ccccn5)nc(Nc5ccncc5F)c14)(C3)C2.
What is the InChIKey of 3-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]adamantan-1-ol?
The InChIKey is GIJVUYWUMOEEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O/c28-20-15-29-7-4-21(20)32-25-23-19(5-8-35(23)34-24(33-25)22-3-1-2-6-30-22)14-31-26-10-17-9-18(11-26)13-27(36,12-17)16-26/h1-8,15,17-18,31,36H,9-14,16H2,(H,29,32,33,34).
What are the key properties of 3-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]adamantan-1-ol?
3-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]adamantan-1-ol has a molecular weight of 485.57 g/mol, XLogP of 4.24, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]adamantan-1-ol is sourced from PubChem (CID 135271423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).