4-amino-5-(2-cyclohexylpyrazol-3-yl)-7-[3-[2-(sulfinoamino)ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine

C23H27N7O2S — CID 146590489

IUPAC4-amino-5-(2-cyclohexylpyrazol-3-yl)-7-[3-[2-(sulfinoamino)ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine
SMILESNc1ncnn2c(-c3cccc(CCNS(=O)O)c3)cc(-c3ccnn3C3CCCCC3)c12
InChIInChI=1S/C23H27N7O2S/c24-23-22-19(20-10-11-26-29(20)18-7-2-1-3-8-18)14-21(30(22)27-15-25-23)17-6-4-5-16(13-17)9-12-28-33(31)32/h4-6,10-11,13-15,18,28H,1-3,7-9,12H2,(H,31,32)(H2,24,25,27)
InChIKeyLGGYGEXVODTXQX-UHFFFAOYSA-N
MW465.58 g/mol
LogP3.62
Rot. Bonds7

About 4-amino-5-(2-cyclohexylpyrazol-3-yl)-7-[3-[2-(sulfinoamino)ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine

4-amino-5-(2-cyclohexylpyrazol-3-yl)-7-[3-[2-(sulfinoamino)ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine (PubChem CID 146590489) has the molecular formula C23H27N7O2S and a molecular weight of 465.58 g/mol. Its IUPAC name is 4-amino-5-(2-cyclohexylpyrazol-3-yl)-7-[3-[2-(sulfinoamino)ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine.

Molecular Properties

Compound Name4-amino-5-(2-cyclohexylpyrazol-3-yl)-7-[3-[2-(sulfinoamino)ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine
PubChem CID146590489
Molecular FormulaC23H27N7O2S
Molecular Weight465.58 g/mol
Exact Mass465.19
IUPAC Name4-amino-5-(2-cyclohexylpyrazol-3-yl)-7-[3-[2-(sulfinoamino)ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine
SMILESNc1ncnn2c(-c3cccc(CCNS(=O)O)c3)cc(-c3ccnn3C3CCCCC3)c12
InChIInChI=1S/C23H27N7O2S/c24-23-22-19(20-10-11-26-29(20)18-7-2-1-3-8-18)14-21(30(22)27-15-25-23)17-6-4-5-16(13-17)9-12-28-33(31)32/h4-6,10-11,13-15,18,28H,1-3,7-9,12H2,(H,31,32)(H2,24,25,27)
InChIKeyLGGYGEXVODTXQX-UHFFFAOYSA-N
XLogP3.62
TPSA123.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-1-(4-methoxyphenyl)propan-1-one
CID 158623082
7-[3-(2-morpholin-4-ylpropyl)phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 130363578
3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenecarboximidamide
CID 130363579
1-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-methylpiperidin-4-ol
CID 130363752
7-(2-chloro-4-pyridinyl)-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 130363169
methyl 4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazine-1-carboxylate
CID 130363304
[(2S,4R)-2-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-hydroxypyrrolidin-1-yl]-cyclopropylmethanone
CID 130362986
1-[4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2,3-dihydroquinoxalin-1-yl]ethanone
CID 130363679
1-[3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]oxetan-3-yl]piperidin-4-one
CID 130363517
3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]quinazolin-4-one
CID 130363714
3-[2-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methylbutan-2-ol
CID 130363398
7-[3-(3,7-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 130363660

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(2-cyclohexylpyrazol-3-yl)-7-[3-[2-(sulfinoamino)ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine?
The IUPAC name of 4-amino-5-(2-cyclohexylpyrazol-3-yl)-7-[3-[2-(sulfinoamino)ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine (CID 146590489) is 4-amino-5-(2-cyclohexylpyrazol-3-yl)-7-[3-[2-(sulfinoamino)ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine.
What is the SMILES notation for 4-amino-5-(2-cyclohexylpyrazol-3-yl)-7-[3-[2-(sulfinoamino)ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine?
The canonical SMILES for 4-amino-5-(2-cyclohexylpyrazol-3-yl)-7-[3-[2-(sulfinoamino)ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine is Nc1ncnn2c(-c3cccc(CCNS(=O)O)c3)cc(-c3ccnn3C3CCCCC3)c12.
What is the InChIKey of 4-amino-5-(2-cyclohexylpyrazol-3-yl)-7-[3-[2-(sulfinoamino)ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine?
The InChIKey is LGGYGEXVODTXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O2S/c24-23-22-19(20-10-11-26-29(20)18-7-2-1-3-8-18)14-21(30(22)27-15-25-23)17-6-4-5-16(13-17)9-12-28-33(31)32/h4-6,10-11,13-15,18,28H,1-3,7-9,12H2,(H,31,32)(H2,24,25,27).
What are the key properties of 4-amino-5-(2-cyclohexylpyrazol-3-yl)-7-[3-[2-(sulfinoamino)ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine?
4-amino-5-(2-cyclohexylpyrazol-3-yl)-7-[3-[2-(sulfinoamino)ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 465.58 g/mol, XLogP of 3.62, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(2-cyclohexylpyrazol-3-yl)-7-[3-[2-(sulfinoamino)ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 146590489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).