4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;hydrochloride

C16H20ClN7 — CID 164572757

IUPAC4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;hydrochloride
SMILESCl.Cn1cc(-c2cc3c(N4CC5CCC(C4)N5)ncnn3c2)cn1
InChIInChI=1S/C16H19N7.ClH/c1-21-6-12(5-18-21)11-4-15-16(17-10-19-23(15)7-11)22-8-13-2-3-14(9-22)20-13;/h4-7,10,13-14,20H,2-3,8-9H2,1H3;1H
InChIKeyUSLQMTAVSBGJPJ-UHFFFAOYSA-N
MW345.84 g/mol
LogP1.49
Rot. Bonds2

About 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;hydrochloride

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;hydrochloride (PubChem CID 164572757) has the molecular formula C16H20ClN7 and a molecular weight of 345.84 g/mol. Its IUPAC name is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;hydrochloride.

Molecular Properties

Compound Name4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;hydrochloride
PubChem CID164572757
Molecular FormulaC16H20ClN7
Molecular Weight345.84 g/mol
Exact Mass345.15
IUPAC Name4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;hydrochloride
SMILESCl.Cn1cc(-c2cc3c(N4CC5CCC(C4)N5)ncnn3c2)cn1
InChIInChI=1S/C16H19N7.ClH/c1-21-6-12(5-18-21)11-4-15-16(17-10-19-23(15)7-11)22-8-13-2-3-14(9-22)20-13;/h4-7,10,13-14,20H,2-3,8-9H2,1H3;1H
InChIKeyUSLQMTAVSBGJPJ-UHFFFAOYSA-N
XLogP1.49
TPSA63.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.84
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
[(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
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine;hydrochloride
CID 175983112
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
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
(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
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
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
ethane;6-(1-methylpyrazol-4-yl)-4-[4-[5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine
CID 144831617
(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-[4-[5-[2-(4-fluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
CID 118032872
4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
CID 118032839

Frequently Asked Questions

What is the IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;hydrochloride?
The IUPAC name of 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) is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;hydrochloride.
What is the SMILES notation for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;hydrochloride?
The canonical SMILES for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;hydrochloride is Cl.Cn1cc(-c2cc3c(N4CC5CCC(C4)N5)ncnn3c2)cn1.
What is the InChIKey of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;hydrochloride?
The InChIKey is USLQMTAVSBGJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7.ClH/c1-21-6-12(5-18-21)11-4-15-16(17-10-19-23(15)7-11)22-8-13-2-3-14(9-22)20-13;/h4-7,10,13-14,20H,2-3,8-9H2,1H3;1H.
What are the key properties of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;hydrochloride?
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;hydrochloride has a molecular weight of 345.84 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;hydrochloride is sourced from PubChem (CID 164572757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).