10-bromo-9-but-2-ynyl-2-methyl-6-[(4-methylquinazolin-2-yl)methyl]-4-oxa-2,6,9,11-tetrazatricyclo[6.3.0.03,5]undeca-1(8),10-dien-7-one

C21H19BrN6O2 — CID 163900565

IUPAC10-bromo-9-but-2-ynyl-2-methyl-6-[(4-methylquinazolin-2-yl)methyl]-4-oxa-2,6,9,11-tetrazatricyclo[6.3.0.03,5]undeca-1(8),10-dien-7-one
SMILESCC#CCn1c(Br)nc2c1C(=O)N(Cc1nc(C)c3ccccc3n1)C1OC1N2C
InChIInChI=1S/C21H19BrN6O2/c1-4-5-10-27-16-17(25-21(27)22)26(3)19-20(30-19)28(18(16)29)11-15-23-12(2)13-8-6-7-9-14(13)24-15/h6-9,19-20H,10-11H2,1-3H3
InChIKeyQJMHNEZOYYMVKJ-UHFFFAOYSA-N
MW467.33 g/mol
LogP2.70
Rot. Bonds3

About 10-bromo-9-but-2-ynyl-2-methyl-6-[(4-methylquinazolin-2-yl)methyl]-4-oxa-2,6,9,11-tetrazatricyclo[6.3.0.03,5]undeca-1(8),10-dien-7-one

10-bromo-9-but-2-ynyl-2-methyl-6-[(4-methylquinazolin-2-yl)methyl]-4-oxa-2,6,9,11-tetrazatricyclo[6.3.0.03,5]undeca-1(8),10-dien-7-one (PubChem CID 163900565) has the molecular formula C21H19BrN6O2 and a molecular weight of 467.33 g/mol. Its IUPAC name is 10-bromo-9-but-2-ynyl-2-methyl-6-[(4-methylquinazolin-2-yl)methyl]-4-oxa-2,6,9,11-tetrazatricyclo[6.3.0.03,5]undeca-1(8),10-dien-7-one.

Molecular Properties

Compound Name10-bromo-9-but-2-ynyl-2-methyl-6-[(4-methylquinazolin-2-yl)methyl]-4-oxa-2,6,9,11-tetrazatricyclo[6.3.0.03,5]undeca-1(8),10-dien-7-one
PubChem CID163900565
Molecular FormulaC21H19BrN6O2
Molecular Weight467.33 g/mol
Exact Mass466.08
IUPAC Name10-bromo-9-but-2-ynyl-2-methyl-6-[(4-methylquinazolin-2-yl)methyl]-4-oxa-2,6,9,11-tetrazatricyclo[6.3.0.03,5]undeca-1(8),10-dien-7-one
SMILESCC#CCn1c(Br)nc2c1C(=O)N(Cc1nc(C)c3ccccc3n1)C1OC1N2C
InChIInChI=1S/C21H19BrN6O2/c1-4-5-10-27-16-17(25-21(27)22)26(3)19-20(30-19)28(18(16)29)11-15-23-12(2)13-8-6-7-9-14(13)24-15/h6-9,19-20H,10-11H2,1-3H3
InChIKeyQJMHNEZOYYMVKJ-UHFFFAOYSA-N
XLogP2.70
TPSA79.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.33
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 10-bromo-9-but-2-ynyl-2-methyl-6-[(4-methylquinazolin-2-yl)methyl]-4-oxa-2,6,9,11-tetrazatricyclo[6.3.0.03,5]undeca-1(8),10-dien-7-one 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

8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-2-hydroxy-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2H-purin-6-one
CID 126670018
7-but-2-ynyl-3-methyl-8-[(4-methylquinazolin-2-yl)methoxy]-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
CID 139025539
8-[(3-amino-3-methylbutyl)-methylamino]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
CID 167231961
2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one
CID 57378228
2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-[(4-methylquinazolin-2-yl)methyl]-8,9-dihydro-7H-pyrimido[2,1-b]purin-4-one
CID 57406803
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-2-hydroxy-3-methyl-1-(quinazolin-2-ylmethyl)-2H-purin-6-one
CID 126669826
7-but-2-ynyl-8-[3-[2,5-dioxo-3,4-bis[(Z)-prop-1-enyl]pyrrol-1-yl]piperidin-1-yl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
CID 134312199
7-but-2-ynyl-3-methyl-8-[3-(5-methyl-1,3-dioxoisoindol-2-yl)piperidin-1-yl]-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
CID 123314136
acetic acid;8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
CID 46829580
N-[(3S)-1-[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]acetamide
CID 118333487
tert-butyl N-[(2R)-1-[[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]amino]propan-2-yl]carbamate
CID 69062502
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;nitric acid
CID 46829548

Frequently Asked Questions

What is the IUPAC name of 10-bromo-9-but-2-ynyl-2-methyl-6-[(4-methylquinazolin-2-yl)methyl]-4-oxa-2,6,9,11-tetrazatricyclo[6.3.0.03,5]undeca-1(8),10-dien-7-one?
The IUPAC name of 10-bromo-9-but-2-ynyl-2-methyl-6-[(4-methylquinazolin-2-yl)methyl]-4-oxa-2,6,9,11-tetrazatricyclo[6.3.0.03,5]undeca-1(8),10-dien-7-one (CID 163900565) is 10-bromo-9-but-2-ynyl-2-methyl-6-[(4-methylquinazolin-2-yl)methyl]-4-oxa-2,6,9,11-tetrazatricyclo[6.3.0.03,5]undeca-1(8),10-dien-7-one.
What is the SMILES notation for 10-bromo-9-but-2-ynyl-2-methyl-6-[(4-methylquinazolin-2-yl)methyl]-4-oxa-2,6,9,11-tetrazatricyclo[6.3.0.03,5]undeca-1(8),10-dien-7-one?
The canonical SMILES for 10-bromo-9-but-2-ynyl-2-methyl-6-[(4-methylquinazolin-2-yl)methyl]-4-oxa-2,6,9,11-tetrazatricyclo[6.3.0.03,5]undeca-1(8),10-dien-7-one is CC#CCn1c(Br)nc2c1C(=O)N(Cc1nc(C)c3ccccc3n1)C1OC1N2C.
What is the InChIKey of 10-bromo-9-but-2-ynyl-2-methyl-6-[(4-methylquinazolin-2-yl)methyl]-4-oxa-2,6,9,11-tetrazatricyclo[6.3.0.03,5]undeca-1(8),10-dien-7-one?
The InChIKey is QJMHNEZOYYMVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN6O2/c1-4-5-10-27-16-17(25-21(27)22)26(3)19-20(30-19)28(18(16)29)11-15-23-12(2)13-8-6-7-9-14(13)24-15/h6-9,19-20H,10-11H2,1-3H3.
What are the key properties of 10-bromo-9-but-2-ynyl-2-methyl-6-[(4-methylquinazolin-2-yl)methyl]-4-oxa-2,6,9,11-tetrazatricyclo[6.3.0.03,5]undeca-1(8),10-dien-7-one?
10-bromo-9-but-2-ynyl-2-methyl-6-[(4-methylquinazolin-2-yl)methyl]-4-oxa-2,6,9,11-tetrazatricyclo[6.3.0.03,5]undeca-1(8),10-dien-7-one has a molecular weight of 467.33 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-9-but-2-ynyl-2-methyl-6-[(4-methylquinazolin-2-yl)methyl]-4-oxa-2,6,9,11-tetrazatricyclo[6.3.0.03,5]undeca-1(8),10-dien-7-one is sourced from PubChem (CID 163900565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).