4-[3-[(3S)-3-(4-methylphenyl)butyl]azetidin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine

C24H28N6 — CID 158274496

IUPAC4-[3-[(3S)-3-(4-methylphenyl)butyl]azetidin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
SMILESCc1ccc([C@@H](C)CCC2CN(c3ncnn4cc(-c5cnn(C)c5)cc34)C2)cc1
InChIInChI=1S/C24H28N6/c1-17-4-8-20(9-5-17)18(2)6-7-19-12-29(13-19)24-23-10-21(15-30(23)27-16-25-24)22-11-26-28(3)14-22/h4-5,8-11,14-16,18-19H,6-7,12-13H2,1-3H3/t18-/m0/s1
InChIKeyGJLBTYRWCNTSPT-SFHVURJKSA-N
MW400.53 g/mol
LogP4.46
Rot. Bonds6

About 4-[3-[(3S)-3-(4-methylphenyl)butyl]azetidin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine

4-[3-[(3S)-3-(4-methylphenyl)butyl]azetidin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine (PubChem CID 158274496) has the molecular formula C24H28N6 and a molecular weight of 400.53 g/mol. Its IUPAC name is 4-[3-[(3S)-3-(4-methylphenyl)butyl]azetidin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine.

Molecular Properties

Compound Name4-[3-[(3S)-3-(4-methylphenyl)butyl]azetidin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
PubChem CID158274496
Molecular FormulaC24H28N6
Molecular Weight400.53 g/mol
Exact Mass400.24
IUPAC Name4-[3-[(3S)-3-(4-methylphenyl)butyl]azetidin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
SMILESCc1ccc([C@@H](C)CCC2CN(c3ncnn4cc(-c5cnn(C)c5)cc34)C2)cc1
InChIInChI=1S/C24H28N6/c1-17-4-8-20(9-5-17)18(2)6-7-19-12-29(13-19)24-23-10-21(15-30(23)27-16-25-24)22-11-26-28(3)14-22/h4-5,8-11,14-16,18-19H,6-7,12-13H2,1-3H3/t18-/m0/s1
InChIKeyGJLBTYRWCNTSPT-SFHVURJKSA-N
XLogP4.46
TPSA51.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1S)-1-(4-methylphenyl)-N-[[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]methyl]ethanamine
CID 118696793
(1S)-1-(4-chlorophenyl)-N-[[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]methyl]propan-1-amine
CID 118881509
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;hydrochloride
CID 164572757
3-methyl-N-[(4-methylphenyl)methyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
CID 118698067
4-[8-(3-methylcyclobutyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
CID 174261492
N-[(1S)-1-(4-fluorophenyl)propyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
CID 118696853
3-(aminomethyl)-N-[(4-methylphenyl)methyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
CID 118698023
2-(4-chlorophenyl)-N-[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]acetamide
CID 118698075
N-[(S)-(4-chlorophenyl)-cyclopropylmethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
CID 118696919
(2S)-2-(4-fluorophenyl)-2-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118032881
[(1R,2R)-2-fluorocyclopropyl]-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 164573066
ethane;[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanamine
CID 144831586

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3S)-3-(4-methylphenyl)butyl]azetidin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine?
The IUPAC name of 4-[3-[(3S)-3-(4-methylphenyl)butyl]azetidin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine (CID 158274496) is 4-[3-[(3S)-3-(4-methylphenyl)butyl]azetidin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine.
What is the SMILES notation for 4-[3-[(3S)-3-(4-methylphenyl)butyl]azetidin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine?
The canonical SMILES for 4-[3-[(3S)-3-(4-methylphenyl)butyl]azetidin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine is Cc1ccc([C@@H](C)CCC2CN(c3ncnn4cc(-c5cnn(C)c5)cc34)C2)cc1.
What is the InChIKey of 4-[3-[(3S)-3-(4-methylphenyl)butyl]azetidin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine?
The InChIKey is GJLBTYRWCNTSPT-SFHVURJKSA-N. The full InChI is InChI=1S/C24H28N6/c1-17-4-8-20(9-5-17)18(2)6-7-19-12-29(13-19)24-23-10-21(15-30(23)27-16-25-24)22-11-26-28(3)14-22/h4-5,8-11,14-16,18-19H,6-7,12-13H2,1-3H3/t18-/m0/s1.
What are the key properties of 4-[3-[(3S)-3-(4-methylphenyl)butyl]azetidin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine?
4-[3-[(3S)-3-(4-methylphenyl)butyl]azetidin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 400.53 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3S)-3-(4-methylphenyl)butyl]azetidin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 158274496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).