5-(azetidin-3-yl)-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C21H19N9O — CID 170966927

IUPAC5-(azetidin-3-yl)-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCc1cc(Nc2ncnn3ccc(C4CNC4)c23)ccc1Oc1cc2ncnn2cn1
InChIInChI=1S/C21H19N9O/c1-13-6-15(2-3-17(13)31-19-7-18-23-10-27-30(18)12-25-19)28-21-20-16(14-8-22-9-14)4-5-29(20)26-11-24-21/h2-7,10-12,14,22H,8-9H2,1H3,(H,24,26,28)
InChIKeyQOLMDVOXERKBOO-UHFFFAOYSA-N
MW413.45 g/mol
LogP2.70
Rot. Bonds5

About 5-(azetidin-3-yl)-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

5-(azetidin-3-yl)-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 170966927) has the molecular formula C21H19N9O and a molecular weight of 413.45 g/mol. Its IUPAC name is 5-(azetidin-3-yl)-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name5-(azetidin-3-yl)-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID170966927
Molecular FormulaC21H19N9O
Molecular Weight413.45 g/mol
Exact Mass413.17
IUPAC Name5-(azetidin-3-yl)-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCc1cc(Nc2ncnn3ccc(C4CNC4)c23)ccc1Oc1cc2ncnn2cn1
InChIInChI=1S/C21H19N9O/c1-13-6-15(2-3-17(13)31-19-7-18-23-10-27-30(18)12-25-19)28-21-20-16(14-8-22-9-14)4-5-29(20)26-11-24-21/h2-7,10-12,14,22H,8-9H2,1H3,(H,24,26,28)
InChIKeyQOLMDVOXERKBOO-UHFFFAOYSA-N
XLogP2.70
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-(azetidin-3-yl)-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine with MolForge

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Related Compounds

(E)-4-(dimethylamino)-1-[3-[4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]azetidin-1-yl]but-2-en-1-one
CID 170966837
acetic acid;2-chloro-2-fluoro-1-[4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]ethanone
CID 174227078
N-[3-methyl-4-[4-methyl-3-(2-methylpropylideneamino)phenoxy]phenyl]-5-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 170967293
5-(3,3-difluoropiperidin-4-yl)oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine
CID 146510161
5-(2-azaspiro[3.3]heptan-6-yl)-N-[4-[(2-ethenylimino-1-methyl-4-pyridinyl)oxy]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 170967220
(E)-4-(dimethylamino)-1-[3-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrrolidin-1-yl]but-2-en-1-one
CID 170966854
3,3-difluoro-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidine-1-carboxylic acid
CID 174213428
1-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolidin-3-ol
CID 146249258
5-[3-(dimethylamino)cyclopentyl]oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine
CID 146448706
6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine
CID 149171552
5-(2-cyclopropyl-2,6-diazabicyclo[3.2.0]heptan-6-yl)-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine
CID 146510148
5-[[(4S)-4-amino-2-ethylpiperidin-1-yl]methyl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 146249235

Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-3-yl)-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 5-(azetidin-3-yl)-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 170966927) is 5-(azetidin-3-yl)-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 5-(azetidin-3-yl)-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 5-(azetidin-3-yl)-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is Cc1cc(Nc2ncnn3ccc(C4CNC4)c23)ccc1Oc1cc2ncnn2cn1.
What is the InChIKey of 5-(azetidin-3-yl)-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is QOLMDVOXERKBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N9O/c1-13-6-15(2-3-17(13)31-19-7-18-23-10-27-30(18)12-25-19)28-21-20-16(14-8-22-9-14)4-5-29(20)26-11-24-21/h2-7,10-12,14,22H,8-9H2,1H3,(H,24,26,28).
What are the key properties of 5-(azetidin-3-yl)-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
5-(azetidin-3-yl)-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 413.45 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidin-3-yl)-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 170966927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).