2-[[4-(3-bromoanilino)-8H-pyrrolo[3,2-g]quinazolin-6-yl]methyl-(2-hydroxyethyl)amino]ethanol

C21H22BrN5O2 — CID 5328292

IUPAC2-[[4-(3-bromoanilino)-8H-pyrrolo[3,2-g]quinazolin-6-yl]methyl-(2-hydroxyethyl)amino]ethanol
SMILESOCCN(CCO)Cc1c[nH]c2cc3ncnc(Nc4cccc(Br)c4)c3cc12
InChIInChI=1S/C21H22BrN5O2/c22-15-2-1-3-16(8-15)26-21-18-9-17-14(12-27(4-6-28)5-7-29)11-23-19(17)10-20(18)24-13-25-21/h1-3,8-11,13,23,28-29H,4-7,12H2,(H,24,25,26)
InChIKeyOSXILVFPMQVTSK-UHFFFAOYSA-N
MW456.34 g/mol
LogP3.40
Rot. Bonds8

About 2-[[4-(3-bromoanilino)-8H-pyrrolo[3,2-g]quinazolin-6-yl]methyl-(2-hydroxyethyl)amino]ethanol

2-[[4-(3-bromoanilino)-8H-pyrrolo[3,2-g]quinazolin-6-yl]methyl-(2-hydroxyethyl)amino]ethanol (PubChem CID 5328292) has the molecular formula C21H22BrN5O2 and a molecular weight of 456.34 g/mol. Its IUPAC name is 2-[[4-(3-bromoanilino)-8H-pyrrolo[3,2-g]quinazolin-6-yl]methyl-(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name2-[[4-(3-bromoanilino)-8H-pyrrolo[3,2-g]quinazolin-6-yl]methyl-(2-hydroxyethyl)amino]ethanol
PubChem CID5328292
Molecular FormulaC21H22BrN5O2
Molecular Weight456.34 g/mol
Exact Mass455.10
IUPAC Name2-[[4-(3-bromoanilino)-8H-pyrrolo[3,2-g]quinazolin-6-yl]methyl-(2-hydroxyethyl)amino]ethanol
SMILESOCCN(CCO)Cc1c[nH]c2cc3ncnc(Nc4cccc(Br)c4)c3cc12
InChIInChI=1S/C21H22BrN5O2/c22-15-2-1-3-16(8-15)26-21-18-9-17-14(12-27(4-6-28)5-7-29)11-23-19(17)10-20(18)24-13-25-21/h1-3,8-11,13,23,28-29H,4-7,12H2,(H,24,25,26)
InChIKeyOSXILVFPMQVTSK-UHFFFAOYSA-N
XLogP3.40
TPSA97.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-bromoanilino)-8H-pyrrolo[3,2-g]quinazolin-6-yl]methyl-(2-hydroxyethyl)amino]ethanol?
The IUPAC name of 2-[[4-(3-bromoanilino)-8H-pyrrolo[3,2-g]quinazolin-6-yl]methyl-(2-hydroxyethyl)amino]ethanol (CID 5328292) is 2-[[4-(3-bromoanilino)-8H-pyrrolo[3,2-g]quinazolin-6-yl]methyl-(2-hydroxyethyl)amino]ethanol.
What is the SMILES notation for 2-[[4-(3-bromoanilino)-8H-pyrrolo[3,2-g]quinazolin-6-yl]methyl-(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for 2-[[4-(3-bromoanilino)-8H-pyrrolo[3,2-g]quinazolin-6-yl]methyl-(2-hydroxyethyl)amino]ethanol is OCCN(CCO)Cc1c[nH]c2cc3ncnc(Nc4cccc(Br)c4)c3cc12.
What is the InChIKey of 2-[[4-(3-bromoanilino)-8H-pyrrolo[3,2-g]quinazolin-6-yl]methyl-(2-hydroxyethyl)amino]ethanol?
The InChIKey is OSXILVFPMQVTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN5O2/c22-15-2-1-3-16(8-15)26-21-18-9-17-14(12-27(4-6-28)5-7-29)11-23-19(17)10-20(18)24-13-25-21/h1-3,8-11,13,23,28-29H,4-7,12H2,(H,24,25,26).
What are the key properties of 2-[[4-(3-bromoanilino)-8H-pyrrolo[3,2-g]quinazolin-6-yl]methyl-(2-hydroxyethyl)amino]ethanol?
2-[[4-(3-bromoanilino)-8H-pyrrolo[3,2-g]quinazolin-6-yl]methyl-(2-hydroxyethyl)amino]ethanol has a molecular weight of 456.34 g/mol, XLogP of 3.40, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-bromoanilino)-8H-pyrrolo[3,2-g]quinazolin-6-yl]methyl-(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 5328292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).