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

C21H20BrN5O2 — CID 5328296

IUPACmethyl 2-[[4-(3-bromoanilino)-8H-pyrrolo[3,2-g]quinazolin-6-yl]methyl-methylamino]acetate
SMILESCOC(=O)CN(C)Cc1c[nH]c2cc3ncnc(Nc4cccc(Br)c4)c3cc12
InChIInChI=1S/C21H20BrN5O2/c1-27(11-20(28)29-2)10-13-9-23-18-8-19-17(7-16(13)18)21(25-12-24-19)26-15-5-3-4-14(22)6-15/h3-9,12,23H,10-11H2,1-2H3,(H,24,25,26)
InChIKeyOHXRQVMKFRLRKO-UHFFFAOYSA-N
MW454.33 g/mol
LogP4.22
Rot. Bonds6

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

methyl 2-[[4-(3-bromoanilino)-8H-pyrrolo[3,2-g]quinazolin-6-yl]methyl-methylamino]acetate (PubChem CID 5328296) has the molecular formula C21H20BrN5O2 and a molecular weight of 454.33 g/mol. Its IUPAC name is methyl 2-[[4-(3-bromoanilino)-8H-pyrrolo[3,2-g]quinazolin-6-yl]methyl-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-(3-bromoanilino)-8H-pyrrolo[3,2-g]quinazolin-6-yl]methyl-methylamino]acetate
PubChem CID5328296
Molecular FormulaC21H20BrN5O2
Molecular Weight454.33 g/mol
Exact Mass453.08
IUPAC Namemethyl 2-[[4-(3-bromoanilino)-8H-pyrrolo[3,2-g]quinazolin-6-yl]methyl-methylamino]acetate
SMILESCOC(=O)CN(C)Cc1c[nH]c2cc3ncnc(Nc4cccc(Br)c4)c3cc12
InChIInChI=1S/C21H20BrN5O2/c1-27(11-20(28)29-2)10-13-9-23-18-8-19-17(7-16(13)18)21(25-12-24-19)26-15-5-3-4-14(22)6-15/h3-9,12,23H,10-11H2,1-2H3,(H,24,25,26)
InChIKeyOHXRQVMKFRLRKO-UHFFFAOYSA-N
XLogP4.22
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.33
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[3-[[(E)-4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl-methylamino]acetate
CID 22269988
ethyl 2-[[4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate
CID 54202462
N-(3-bromophenyl)-6,7-dimethylquinazolin-4-amine;dihydrate
CID 169427940
cyclopropylmethyl 2-[[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate
CID 54148841
4-(3-bromoanilino)-6-methoxyquinazolin-7-ol
CID 135533250
4-(3-bromoanilino)-7-(111C)methoxyquinazolin-6-ol
CID 11142491
(E)-4-bromo-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
CID 22269894
ethyl 2-[[(E)-6-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-6-oxohex-4-enyl]-methylamino]acetate
CID 22270189
ethyl 2-[4-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxybutyl-methylamino]acetate
CID 22270003
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dimethylamino)butanamide
CID 44629538
N-[4-(3-bromoanilino)-7-methylquinazolin-6-yl]acetamide
CID 143862897
cyclohexyl 2-[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]but-2-enoyl-methylamino]acetate
CID 70204035

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(3-bromoanilino)-8H-pyrrolo[3,2-g]quinazolin-6-yl]methyl-methylamino]acetate?
The IUPAC name of methyl 2-[[4-(3-bromoanilino)-8H-pyrrolo[3,2-g]quinazolin-6-yl]methyl-methylamino]acetate (CID 5328296) is methyl 2-[[4-(3-bromoanilino)-8H-pyrrolo[3,2-g]quinazolin-6-yl]methyl-methylamino]acetate.
What is the SMILES notation for methyl 2-[[4-(3-bromoanilino)-8H-pyrrolo[3,2-g]quinazolin-6-yl]methyl-methylamino]acetate?
The canonical SMILES for methyl 2-[[4-(3-bromoanilino)-8H-pyrrolo[3,2-g]quinazolin-6-yl]methyl-methylamino]acetate is COC(=O)CN(C)Cc1c[nH]c2cc3ncnc(Nc4cccc(Br)c4)c3cc12.
What is the InChIKey of methyl 2-[[4-(3-bromoanilino)-8H-pyrrolo[3,2-g]quinazolin-6-yl]methyl-methylamino]acetate?
The InChIKey is OHXRQVMKFRLRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN5O2/c1-27(11-20(28)29-2)10-13-9-23-18-8-19-17(7-16(13)18)21(25-12-24-19)26-15-5-3-4-14(22)6-15/h3-9,12,23H,10-11H2,1-2H3,(H,24,25,26).
What are the key properties of methyl 2-[[4-(3-bromoanilino)-8H-pyrrolo[3,2-g]quinazolin-6-yl]methyl-methylamino]acetate?
methyl 2-[[4-(3-bromoanilino)-8H-pyrrolo[3,2-g]quinazolin-6-yl]methyl-methylamino]acetate has a molecular weight of 454.33 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(3-bromoanilino)-8H-pyrrolo[3,2-g]quinazolin-6-yl]methyl-methylamino]acetate is sourced from PubChem (CID 5328296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).