3-[[5-[(4-amino-4-methylcyclohexyl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-bromophenol

C19H23BrN6O — CID 155544908

IUPAC3-[[5-[(4-amino-4-methylcyclohexyl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-bromophenol
SMILESCC1(N)CCC(Nc2ccn3ncnc(Nc4cc(O)cc(Br)c4)c23)CC1
InChIInChI=1S/C19H23BrN6O/c1-19(21)5-2-13(3-6-19)24-16-4-7-26-17(16)18(22-11-23-26)25-14-8-12(20)9-15(27)10-14/h4,7-11,13,24,27H,2-3,5-6,21H2,1H3,(H,22,23,25)
InChIKeyOPHQVUNMCJRXJP-UHFFFAOYSA-N
MW431.34 g/mol
LogP4.01
Rot. Bonds4

About 3-[[5-[(4-amino-4-methylcyclohexyl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-bromophenol

3-[[5-[(4-amino-4-methylcyclohexyl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-bromophenol (PubChem CID 155544908) has the molecular formula C19H23BrN6O and a molecular weight of 431.34 g/mol. Its IUPAC name is 3-[[5-[(4-amino-4-methylcyclohexyl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-bromophenol.

Molecular Properties

Compound Name3-[[5-[(4-amino-4-methylcyclohexyl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-bromophenol
PubChem CID155544908
Molecular FormulaC19H23BrN6O
Molecular Weight431.34 g/mol
Exact Mass430.11
IUPAC Name3-[[5-[(4-amino-4-methylcyclohexyl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-bromophenol
SMILESCC1(N)CCC(Nc2ccn3ncnc(Nc4cc(O)cc(Br)c4)c23)CC1
InChIInChI=1S/C19H23BrN6O/c1-19(21)5-2-13(3-6-19)24-16-4-7-26-17(16)18(22-11-23-26)25-14-8-12(20)9-15(27)10-14/h4,7-11,13,24,27H,2-3,5-6,21H2,1H3,(H,22,23,25)
InChIKeyOPHQVUNMCJRXJP-UHFFFAOYSA-N
XLogP4.01
TPSA100.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.34
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(4-amino-4-methylcyclohexyl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-bromophenol?
The IUPAC name of 3-[[5-[(4-amino-4-methylcyclohexyl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-bromophenol (CID 155544908) is 3-[[5-[(4-amino-4-methylcyclohexyl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-bromophenol.
What is the SMILES notation for 3-[[5-[(4-amino-4-methylcyclohexyl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-bromophenol?
The canonical SMILES for 3-[[5-[(4-amino-4-methylcyclohexyl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-bromophenol is CC1(N)CCC(Nc2ccn3ncnc(Nc4cc(O)cc(Br)c4)c23)CC1.
What is the InChIKey of 3-[[5-[(4-amino-4-methylcyclohexyl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-bromophenol?
The InChIKey is OPHQVUNMCJRXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN6O/c1-19(21)5-2-13(3-6-19)24-16-4-7-26-17(16)18(22-11-23-26)25-14-8-12(20)9-15(27)10-14/h4,7-11,13,24,27H,2-3,5-6,21H2,1H3,(H,22,23,25).
What are the key properties of 3-[[5-[(4-amino-4-methylcyclohexyl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-bromophenol?
3-[[5-[(4-amino-4-methylcyclohexyl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-bromophenol has a molecular weight of 431.34 g/mol, XLogP of 4.01, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(4-amino-4-methylcyclohexyl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-bromophenol is sourced from PubChem (CID 155544908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).