1-[7-acetyl-2-(2,4-difluoroanilino)-4-(1H-indazol-5-ylamino)quinazolin-6-yl]ethanone

C25H18F2N6O2 — CID 10140178

IUPAC1-[7-acetyl-2-(2,4-difluoroanilino)-4-(1H-indazol-5-ylamino)quinazolin-6-yl]ethanone
SMILESCC(=O)c1cc2nc(Nc3ccc(F)cc3F)nc(Nc3ccc4[nH]ncc4c3)c2cc1C(C)=O
InChIInChI=1S/C25H18F2N6O2/c1-12(34)17-9-19-23(10-18(17)13(2)35)31-25(30-22-5-3-15(26)8-20(22)27)32-24(19)29-16-4-6-21-14(7-16)11-28-33-21/h3-11H,1-2H3,(H,28,33)(H2,29,30,31,32)
InChIKeyQOADUQSMIAWKBX-UHFFFAOYSA-N
MW472.46 g/mol
LogP5.68
Rot. Bonds6

About 1-[7-acetyl-2-(2,4-difluoroanilino)-4-(1H-indazol-5-ylamino)quinazolin-6-yl]ethanone

1-[7-acetyl-2-(2,4-difluoroanilino)-4-(1H-indazol-5-ylamino)quinazolin-6-yl]ethanone (PubChem CID 10140178) has the molecular formula C25H18F2N6O2 and a molecular weight of 472.46 g/mol. Its IUPAC name is 1-[7-acetyl-2-(2,4-difluoroanilino)-4-(1H-indazol-5-ylamino)quinazolin-6-yl]ethanone.

Molecular Properties

Compound Name1-[7-acetyl-2-(2,4-difluoroanilino)-4-(1H-indazol-5-ylamino)quinazolin-6-yl]ethanone
PubChem CID10140178
Molecular FormulaC25H18F2N6O2
Molecular Weight472.46 g/mol
Exact Mass472.15
IUPAC Name1-[7-acetyl-2-(2,4-difluoroanilino)-4-(1H-indazol-5-ylamino)quinazolin-6-yl]ethanone
SMILESCC(=O)c1cc2nc(Nc3ccc(F)cc3F)nc(Nc3ccc4[nH]ncc4c3)c2cc1C(C)=O
InChIInChI=1S/C25H18F2N6O2/c1-12(34)17-9-19-23(10-18(17)13(2)35)31-25(30-22-5-3-15(26)8-20(22)27)32-24(19)29-16-4-6-21-14(7-16)11-28-33-21/h3-11H,1-2H3,(H,28,33)(H2,29,30,31,32)
InChIKeyQOADUQSMIAWKBX-UHFFFAOYSA-N
XLogP5.68
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.46
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[7-acetyl-2-(2,4-difluoroanilino)-4-(1H-indazol-5-ylamino)quinazolin-6-yl]ethanone with MolForge

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Related Compounds

N-(4-fluorophenyl)-1H-indazol-5-amine
CID 91229030
4-N-(1H-indazol-5-yl)-6,7-dimethoxy-2-N-(4-methylphenyl)quinazoline-2,4-diamine
CID 59066353
2-fluoro-N-(1H-indazol-5-yl)-4-methylbenzamide
CID 79771081
2-N-(2,4-difluorophenyl)-6-fluoro-4-N-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine
CID 170946142
N-(1H-indazol-5-yl)-6,7-dimethoxy-2-methylquinazolin-4-amine
CID 58664274
4-N-(1H-indazol-5-yl)-2-N-[3-(trifluoromethyl)phenyl]quinazoline-2,4-diamine
CID 68702577
2-fluoro-N-(1H-indazol-5-yl)benzamide
CID 5078247
5-[2-(2,4-difluorophenyl)sulfonylethenyl]-2-N-(1H-indazol-5-yl)-4-N-methylpyrimidine-2,4-diamine
CID 121301806
2-chloro-N-(1H-indazol-5-yl)-6,7-dimethylquinazolin-4-amine;N-(1H-indazol-5-yl)-2,6,7-trimethylquinazolin-4-amine
CID 160994357
N-(2-chloro-5-fluoropyrimidin-4-yl)-1H-indazol-5-amine
CID 22060782
ethane;N-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]acetamide
CID 90856959
disodium;2-(1H-indazol-5-ylamino)-4-oxidopyrimidine-5-carboxylate
CID 140677690

Frequently Asked Questions

What is the IUPAC name of 1-[7-acetyl-2-(2,4-difluoroanilino)-4-(1H-indazol-5-ylamino)quinazolin-6-yl]ethanone?
The IUPAC name of 1-[7-acetyl-2-(2,4-difluoroanilino)-4-(1H-indazol-5-ylamino)quinazolin-6-yl]ethanone (CID 10140178) is 1-[7-acetyl-2-(2,4-difluoroanilino)-4-(1H-indazol-5-ylamino)quinazolin-6-yl]ethanone.
What is the SMILES notation for 1-[7-acetyl-2-(2,4-difluoroanilino)-4-(1H-indazol-5-ylamino)quinazolin-6-yl]ethanone?
The canonical SMILES for 1-[7-acetyl-2-(2,4-difluoroanilino)-4-(1H-indazol-5-ylamino)quinazolin-6-yl]ethanone is CC(=O)c1cc2nc(Nc3ccc(F)cc3F)nc(Nc3ccc4[nH]ncc4c3)c2cc1C(C)=O.
What is the InChIKey of 1-[7-acetyl-2-(2,4-difluoroanilino)-4-(1H-indazol-5-ylamino)quinazolin-6-yl]ethanone?
The InChIKey is QOADUQSMIAWKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N6O2/c1-12(34)17-9-19-23(10-18(17)13(2)35)31-25(30-22-5-3-15(26)8-20(22)27)32-24(19)29-16-4-6-21-14(7-16)11-28-33-21/h3-11H,1-2H3,(H,28,33)(H2,29,30,31,32).
What are the key properties of 1-[7-acetyl-2-(2,4-difluoroanilino)-4-(1H-indazol-5-ylamino)quinazolin-6-yl]ethanone?
1-[7-acetyl-2-(2,4-difluoroanilino)-4-(1H-indazol-5-ylamino)quinazolin-6-yl]ethanone has a molecular weight of 472.46 g/mol, XLogP of 5.68, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-acetyl-2-(2,4-difluoroanilino)-4-(1H-indazol-5-ylamino)quinazolin-6-yl]ethanone is sourced from PubChem (CID 10140178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).