1-[4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-6-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C25H23FN6O2 — CID 146652725

IUPAC1-[4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-6-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3cc(-c4nc(N)cc5cccc(F)c45)c(OC)cc23)CC1
InChIInChI=1S/C25H23FN6O2/c1-3-22(33)31-7-9-32(10-8-31)25-16-13-20(34-2)17(12-19(16)28-14-29-25)24-23-15(11-21(27)30-24)5-4-6-18(23)26/h3-6,11-14H,1,7-10H2,2H3,(H2,27,30)
InChIKeyXGTXYVKRVXVKHY-UHFFFAOYSA-N
MW458.50 g/mol
LogP3.41
Rot. Bonds4

About 1-[4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-6-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-6-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 146652725) has the molecular formula C25H23FN6O2 and a molecular weight of 458.50 g/mol. Its IUPAC name is 1-[4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-6-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-6-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID146652725
Molecular FormulaC25H23FN6O2
Molecular Weight458.50 g/mol
Exact Mass458.19
IUPAC Name1-[4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-6-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3cc(-c4nc(N)cc5cccc(F)c45)c(OC)cc23)CC1
InChIInChI=1S/C25H23FN6O2/c1-3-22(33)31-7-9-32(10-8-31)25-16-13-20(34-2)17(12-19(16)28-14-29-25)24-23-15(11-21(27)30-24)5-4-6-18(23)26/h3-6,11-14H,1,7-10H2,2H3,(H2,27,30)
InChIKeyXGTXYVKRVXVKHY-UHFFFAOYSA-N
XLogP3.41
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(4-Methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-quinazolin-6-yloxyphenyl)urea
CID 134294508
(4-(2-Fluorophenyl)-5-(4-methoxyphenyl)pyrimidin-2-yl)(4-(quinolin-3-yl)piperazin-1-yl)methanone
CID 54580295
(4-(2-Fluoro-4-methylphenyl)-5-(4-methoxyphenyl)pyrimidin-2-yl)(4-(quinolin-3-yl)piperazin-1-yl)methanone
CID 54583296
2-(2,5-Dimethoxyphenyl)-4-[(4-pyrimidin-2-ylpiperazin-1-yl)carbonyl]quinoline
CID 3237504
4-(6-Methoxy-7-methyl-quinazolin-4-yl)-piperazine-1-carboxylic acid (4-phenoxy-phenyl)-amide
CID 11155618
N-(2,6-difluorophenyl)-4-(4-(6-(dimethylamino)pyrido[3,4-d]pyrimidin-4-ylamino)-2-methylphenoxy)piperidine-1-carboxamide
CID 11203411
N-(2,6-difluorophenyl)-4-(4-(6-methoxyquinazolin-4-ylamino)-2-methylphenoxy)piperidine-1-carboxamide
CID 11272368
1-(4-(4-(6-Methoxyquinazolin-4-ylamino)-2-methylphenoxy)piperidin-1-yl)-3,3-dimethylbutan-1-one
CID 11305772
N-(2,6-difluorophenyl)-4-(2-methyl-4-(6-morpholinopyrido[3,4-d]pyrimidin-4-ylamino)phenoxy)piperidine-1-carboxamide
CID 11365185
4-Benzo[g]quinazolin-4-yl-piperazine-1-carboxylic acid (4-phenoxy-phenyl)-amide
CID 11465678
4-(6-Methoxy-quinazolin-4-yl)-piperazine-1-carboxylic acid (4-phenoxy-phenyl)-amide
CID 22707466
4-(6,7-Difluoro-quinazolin-4-yl)-piperazine-1-carboxylic acid (4-phenoxy-phenyl)-amide
CID 22707526

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-6-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-6-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 146652725) is 1-[4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-6-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-6-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-6-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3cc(-c4nc(N)cc5cccc(F)c45)c(OC)cc23)CC1.
What is the InChIKey of 1-[4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-6-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is XGTXYVKRVXVKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O2/c1-3-22(33)31-7-9-32(10-8-31)25-16-13-20(34-2)17(12-19(16)28-14-29-25)24-23-15(11-21(27)30-24)5-4-6-18(23)26/h3-6,11-14H,1,7-10H2,2H3,(H2,27,30).
What are the key properties of 1-[4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-6-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-6-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 458.50 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-6-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146652725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).