1-[4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one

C24H23ClFN7O — CID 142484112

IUPAC1-[4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(C)ccc5[nH]nc(N)c45)c(Cl)cc23)CC1C
InChIInChI=1S/C24H23ClFN7O/c1-4-17(34)33-8-7-32(10-13(33)3)24-14-9-15(25)19(21(26)22(14)28-11-29-24)18-12(2)5-6-16-20(18)23(27)31-30-16/h4-6,9,11,13H,1,7-8,10H2,2-3H3,(H3,27,30,31)
InChIKeyYQJHMPYHBUKCOI-UHFFFAOYSA-N
MW479.95 g/mol
LogP4.08
Rot. Bonds3

About 1-[4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one

1-[4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 142484112) has the molecular formula C24H23ClFN7O and a molecular weight of 479.95 g/mol. Its IUPAC name is 1-[4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
PubChem CID142484112
Molecular FormulaC24H23ClFN7O
Molecular Weight479.95 g/mol
Exact Mass479.16
IUPAC Name1-[4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(C)ccc5[nH]nc(N)c45)c(Cl)cc23)CC1C
InChIInChI=1S/C24H23ClFN7O/c1-4-17(34)33-8-7-32(10-13(33)3)24-14-9-15(25)19(21(26)22(14)28-11-29-24)18-12(2)5-6-16-20(18)23(27)31-30-16/h4-6,9,11,13H,1,7-8,10H2,2-3H3,(H3,27,30,31)
InChIKeyYQJHMPYHBUKCOI-UHFFFAOYSA-N
XLogP4.08
TPSA104.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.95
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 137082372
1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one
CID 118019074
1-[(2R,5S)-4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-8-fluoro-2-(2-piperidin-1-ylethylamino)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 158750784
1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118010646
1-[4-[6-chloro-2-[3-[cyclopropyl(methyl)amino]azetidin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 145314770
1-[(2S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methyl-6-methylidenepiperazin-1-yl]prop-2-en-1-one
CID 145329368
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-(difluoromethyl)piperazin-1-yl]prop-2-en-1-one
CID 137082371
1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-ethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 158427980
1-[(3R)-4-[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 145168615
1-[4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(1H-indazol-3-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 145314851
1-[(2R)-4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 145314725
(2R,5S)-4-[6-chloro-8-fluoro-7-(3-iodo-5-methyl-2H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid
CID 135388134

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one (CID 142484112) is 1-[4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(C)ccc5[nH]nc(N)c45)c(Cl)cc23)CC1C.
What is the InChIKey of 1-[4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is YQJHMPYHBUKCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN7O/c1-4-17(34)33-8-7-32(10-13(33)3)24-14-9-15(25)19(21(26)22(14)28-11-29-24)18-12(2)5-6-16-20(18)23(27)31-30-16/h4-6,9,11,13H,1,7-8,10H2,2-3H3,(H3,27,30,31).
What are the key properties of 1-[4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
1-[4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 479.95 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 142484112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).