6-(2-chloro-3-methoxyphenyl)-N-cyclobutyl-2-(1-methylimidazol-2-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;ethane

C29H31ClN6O — CID 169237432

IUPAC6-(2-chloro-3-methoxyphenyl)-N-cyclobutyl-2-(1-methylimidazol-2-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;ethane
SMILESCC.COc1cccc(-c2cn3nc(-c4nccn4C)nc(NC4CCC4)c3c2-c2ccccc2)c1Cl
InChIInChI=1S/C27H25ClN6O.C2H6/c1-33-15-14-29-27(33)26-31-25(30-18-10-6-11-18)24-22(17-8-4-3-5-9-17)20(16-34(24)32-26)19-12-7-13-21(35-2)23(19)28;1-2/h3-5,7-9,12-16,18H,6,10-11H2,1-2H3,(H,30,31,32);1-2H3
InChIKeyJMUWSDMFSUQPEW-UHFFFAOYSA-N
MW515.06 g/mol
LogP7.12
Rot. Bonds6

About 6-(2-chloro-3-methoxyphenyl)-N-cyclobutyl-2-(1-methylimidazol-2-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;ethane

6-(2-chloro-3-methoxyphenyl)-N-cyclobutyl-2-(1-methylimidazol-2-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;ethane (PubChem CID 169237432) has the molecular formula C29H31ClN6O and a molecular weight of 515.06 g/mol. Its IUPAC name is 6-(2-chloro-3-methoxyphenyl)-N-cyclobutyl-2-(1-methylimidazol-2-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;ethane.

Molecular Properties

Compound Name6-(2-chloro-3-methoxyphenyl)-N-cyclobutyl-2-(1-methylimidazol-2-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;ethane
PubChem CID169237432
Molecular FormulaC29H31ClN6O
Molecular Weight515.06 g/mol
Exact Mass514.22
IUPAC Name6-(2-chloro-3-methoxyphenyl)-N-cyclobutyl-2-(1-methylimidazol-2-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;ethane
SMILESCC.COc1cccc(-c2cn3nc(-c4nccn4C)nc(NC4CCC4)c3c2-c2ccccc2)c1Cl
InChIInChI=1S/C27H25ClN6O.C2H6/c1-33-15-14-29-27(33)26-31-25(30-18-10-6-11-18)24-22(17-8-4-3-5-9-17)20(16-34(24)32-26)19-12-7-13-21(35-2)23(19)28;1-2/h3-5,7-9,12-16,18H,6,10-11H2,1-2H3,(H,30,31,32);1-2H3
InChIKeyJMUWSDMFSUQPEW-UHFFFAOYSA-N
XLogP7.12
TPSA69.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.06
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-(2-fluoro-3-methoxyphenyl)-N-(3-methoxycyclobutyl)-2-(1-methylimidazol-2-yl)-5-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 169238056
N-(3-methoxycyclobutyl)-5-methyl-2-(1-methylimidazol-2-yl)-6-pyridin-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 169238024
4-chloro-2-(1-methylimidazol-2-yl)-5-phenyl-6-pyridin-3-ylpyrrolo[2,1-f][1,2,4]triazine
CID 169237590
6-(2-fluoro-3-methoxyphenyl)-N-[(1R,3R)-3-methoxycyclopentyl]-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 164601244
2-fluoro-6-[4-[[(1R,3S)-3-formylcyclopentyl]amino]-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-6-yl]benzaldehyde
CID 177278640
[3-[[6-[3-fluoro-2-(hydroxymethyl)phenyl]-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]methanol
CID 167390274
6-(3-methoxycyclobutyl)-2-(1-methylimidazol-2-yl)-5-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 175943436
5-methyl-2-(1-methylimidazol-2-yl)-6-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 176718574
6-chloro-N-cyclopentyl-2-methyl-5-phenylpyrimidin-4-amine
CID 71428128
6-(6-methoxy-3-pyridinyl)-N-(6-methoxypyrimidin-4-yl)-5-methyl-2-(1-methylimidazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 169238087
ethane;1-methyl-2-phenylimidazole
CID 142155183
6-(2-chlorophenyl)-N-(2-methoxyethyl)-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 137429470

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-3-methoxyphenyl)-N-cyclobutyl-2-(1-methylimidazol-2-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;ethane?
The IUPAC name of 6-(2-chloro-3-methoxyphenyl)-N-cyclobutyl-2-(1-methylimidazol-2-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;ethane (CID 169237432) is 6-(2-chloro-3-methoxyphenyl)-N-cyclobutyl-2-(1-methylimidazol-2-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;ethane.
What is the SMILES notation for 6-(2-chloro-3-methoxyphenyl)-N-cyclobutyl-2-(1-methylimidazol-2-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;ethane?
The canonical SMILES for 6-(2-chloro-3-methoxyphenyl)-N-cyclobutyl-2-(1-methylimidazol-2-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;ethane is CC.COc1cccc(-c2cn3nc(-c4nccn4C)nc(NC4CCC4)c3c2-c2ccccc2)c1Cl.
What is the InChIKey of 6-(2-chloro-3-methoxyphenyl)-N-cyclobutyl-2-(1-methylimidazol-2-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;ethane?
The InChIKey is JMUWSDMFSUQPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN6O.C2H6/c1-33-15-14-29-27(33)26-31-25(30-18-10-6-11-18)24-22(17-8-4-3-5-9-17)20(16-34(24)32-26)19-12-7-13-21(35-2)23(19)28;1-2/h3-5,7-9,12-16,18H,6,10-11H2,1-2H3,(H,30,31,32);1-2H3.
What are the key properties of 6-(2-chloro-3-methoxyphenyl)-N-cyclobutyl-2-(1-methylimidazol-2-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;ethane?
6-(2-chloro-3-methoxyphenyl)-N-cyclobutyl-2-(1-methylimidazol-2-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;ethane has a molecular weight of 515.06 g/mol, XLogP of 7.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-3-methoxyphenyl)-N-cyclobutyl-2-(1-methylimidazol-2-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;ethane is sourced from PubChem (CID 169237432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).