2-[[4-(3-bromoanilino)-8H-pyrrolo[3,2-g]quinazolin-6-yl]methyl-methylamino]acetic acid

C20H18BrN5O2 — CID 5328297

IUPAC2-[[4-(3-bromoanilino)-8H-pyrrolo[3,2-g]quinazolin-6-yl]methyl-methylamino]acetic acid
SMILESCN(CC(=O)O)Cc1c[nH]c2cc3ncnc(Nc4cccc(Br)c4)c3cc12
InChIInChI=1S/C20H18BrN5O2/c1-26(10-19(27)28)9-12-8-22-17-7-18-16(6-15(12)17)20(24-11-23-18)25-14-4-2-3-13(21)5-14/h2-8,11,22H,9-10H2,1H3,(H,27,28)(H,23,24,25)
InChIKeyDBSQOKFNDAENBI-UHFFFAOYSA-N
MW440.30 g/mol
LogP4.13
Rot. Bonds6

About 2-[[4-(3-bromoanilino)-8H-pyrrolo[3,2-g]quinazolin-6-yl]methyl-methylamino]acetic acid

2-[[4-(3-bromoanilino)-8H-pyrrolo[3,2-g]quinazolin-6-yl]methyl-methylamino]acetic acid (PubChem CID 5328297) has the molecular formula C20H18BrN5O2 and a molecular weight of 440.30 g/mol. Its IUPAC name is 2-[[4-(3-bromoanilino)-8H-pyrrolo[3,2-g]quinazolin-6-yl]methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-(3-bromoanilino)-8H-pyrrolo[3,2-g]quinazolin-6-yl]methyl-methylamino]acetic acid
PubChem CID5328297
Molecular FormulaC20H18BrN5O2
Molecular Weight440.30 g/mol
Exact Mass439.06
IUPAC Name2-[[4-(3-bromoanilino)-8H-pyrrolo[3,2-g]quinazolin-6-yl]methyl-methylamino]acetic acid
SMILESCN(CC(=O)O)Cc1c[nH]c2cc3ncnc(Nc4cccc(Br)c4)c3cc12
InChIInChI=1S/C20H18BrN5O2/c1-26(10-19(27)28)9-12-8-22-17-7-18-16(6-15(12)17)20(24-11-23-18)25-14-4-2-3-13(21)5-14/h2-8,11,22H,9-10H2,1H3,(H,27,28)(H,23,24,25)
InChIKeyDBSQOKFNDAENBI-UHFFFAOYSA-N
XLogP4.13
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.30
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[4-(3-bromoanilino)-8H-pyrrolo[3,2-g]quinazolin-6-yl]methyl-methylamino]acetic acid with MolForge

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Related Compounds

N-(3-bromophenyl)-8H-pyrrolo[3,2-g]quinazolin-4-amine
CID 5328243
N-(3-bromophenyl)-1-methyl-1H-pyrazolo[4,3-g]quinazolin-5-amine
CID 5328280
N-(3-bromophenyl)-8-methyl-8H-pyrrolo[3,2-g]quinazolin-4-amine
CID 5328285
3-{5-[(3-bromophenyl)amino]-1H-pyrazolo[4,3-g]quinazolin-1-yl}propane-1,2-diol
CID 5328281
N-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]-1H-pyrazolo[4,3-g]quinazolin-5-amine
CID 5328282
2-{5-[(3-bromophenyl)amino]-1H-pyrazolo[4,3-g]quinazolin-1-yl}acetic acid
CID 5328284
3-{4-[(3-bromophenyl)amino]-8H-pyrrolo[3,2-g]quinazolin-8-yl}propane-1,2-diol
CID 5328286
N-(3-bromophenyl)-8-[2-(dimethylamino)ethyl]-8H-pyrrolo[3,2-g]quinazolin-4-amine
CID 5328287
N-(3-bromophenyl)-8-[3-(dimethylamino)propyl]-8H-pyrrolo[3,2-g]quinazolin-4-amine
CID 5328288
N-(3-bromophenyl)-8-[2-(morpholin-4-yl)ethyl]-8H-pyrrolo[3,2-g]quinazolin-4-amine
CID 5328289
N-(3-bromophenyl)-8-[3-(morpholin-4-yl)propyl]-8H-pyrrolo[3,2-g]quinazolin-4-amine
CID 5328290
2-{4-[(3-bromophenyl)amino]-8H-pyrrolo[3,2-g]quinazolin-8-yl}acetic acid
CID 5328291

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-bromoanilino)-8H-pyrrolo[3,2-g]quinazolin-6-yl]methyl-methylamino]acetic acid?
The IUPAC name of 2-[[4-(3-bromoanilino)-8H-pyrrolo[3,2-g]quinazolin-6-yl]methyl-methylamino]acetic acid (CID 5328297) is 2-[[4-(3-bromoanilino)-8H-pyrrolo[3,2-g]quinazolin-6-yl]methyl-methylamino]acetic acid.
What is the SMILES notation for 2-[[4-(3-bromoanilino)-8H-pyrrolo[3,2-g]quinazolin-6-yl]methyl-methylamino]acetic acid?
The canonical SMILES for 2-[[4-(3-bromoanilino)-8H-pyrrolo[3,2-g]quinazolin-6-yl]methyl-methylamino]acetic acid is CN(CC(=O)O)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-methylamino]acetic acid?
The InChIKey is DBSQOKFNDAENBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN5O2/c1-26(10-19(27)28)9-12-8-22-17-7-18-16(6-15(12)17)20(24-11-23-18)25-14-4-2-3-13(21)5-14/h2-8,11,22H,9-10H2,1H3,(H,27,28)(H,23,24,25).
What are the key properties of 2-[[4-(3-bromoanilino)-8H-pyrrolo[3,2-g]quinazolin-6-yl]methyl-methylamino]acetic acid?
2-[[4-(3-bromoanilino)-8H-pyrrolo[3,2-g]quinazolin-6-yl]methyl-methylamino]acetic acid has a molecular weight of 440.30 g/mol, XLogP of 4.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 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-methylamino]acetic acid is sourced from PubChem (CID 5328297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).