4-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-methoxy-7-[3-(2-methylsulfonylethylamino)propyl]-1H-quinazolin-4-amine

C29H33FN6O3S — CID 67565480

IUPAC4-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-methoxy-7-[3-(2-methylsulfonylethylamino)propyl]-1H-quinazolin-4-amine
SMILESCOc1cc2c(cc1CCCNCCS(C)(=O)=O)NC=NC2(N)c1ccc2c(cnn2Cc2cccc(F)c2)c1
InChIInChI=1S/C29H33FN6O3S/c1-39-28-16-25-26(15-21(28)6-4-10-32-11-12-40(2,37)38)33-19-34-29(25,31)23-8-9-27-22(14-23)17-35-36(27)18-20-5-3-7-24(30)13-20/h3,5,7-9,13-17,19,32H,4,6,10-12,18,31H2,1-2H3,(H,33,34)
InChIKeyDESVEPTVRXFIAH-UHFFFAOYSA-N
MW564.69 g/mol
LogP3.41
Rot. Bonds11

About 4-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-methoxy-7-[3-(2-methylsulfonylethylamino)propyl]-1H-quinazolin-4-amine

4-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-methoxy-7-[3-(2-methylsulfonylethylamino)propyl]-1H-quinazolin-4-amine (PubChem CID 67565480) has the molecular formula C29H33FN6O3S and a molecular weight of 564.69 g/mol. Its IUPAC name is 4-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-methoxy-7-[3-(2-methylsulfonylethylamino)propyl]-1H-quinazolin-4-amine.

Molecular Properties

Compound Name4-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-methoxy-7-[3-(2-methylsulfonylethylamino)propyl]-1H-quinazolin-4-amine
PubChem CID67565480
Molecular FormulaC29H33FN6O3S
Molecular Weight564.69 g/mol
Exact Mass564.23
IUPAC Name4-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-methoxy-7-[3-(2-methylsulfonylethylamino)propyl]-1H-quinazolin-4-amine
SMILESCOc1cc2c(cc1CCCNCCS(C)(=O)=O)NC=NC2(N)c1ccc2c(cnn2Cc2cccc(F)c2)c1
InChIInChI=1S/C29H33FN6O3S/c1-39-28-16-25-26(15-21(28)6-4-10-32-11-12-40(2,37)38)33-19-34-29(25,31)23-8-9-27-22(14-23)17-35-36(27)18-20-5-3-7-24(30)13-20/h3,5,7-9,13-17,19,32H,4,6,10-12,18,31H2,1-2H3,(H,33,34)
InChIKeyDESVEPTVRXFIAH-UHFFFAOYSA-N
XLogP3.41
TPSA123.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.69
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-amino-4-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-1H-quinazolin-6-ol
CID 67563822
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine
CID 5329493
2-(1-benzylindazol-5-yl)-6-methoxy-7-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine
CID 56976292
4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-6-methoxypyrimidine-5-carbaldehyde
CID 141400530
2-(1-benzylindazol-5-yl)-6-N-[4-(2-methylsulfonylethylamino)butyl]quinazoline-4,6-diamine
CID 54294222
4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[[(4-methoxyphenyl)hydrazinylidene]methyl]pyrimidine-4,6-diamine
CID 66920497
dimethyl 3-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635647
(NZ)-N-[[4-amino-6-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]methylidene]hydroxylamine
CID 59011847
ethyl 4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]oxybutanoate
CID 141400565
1-benzyl-5,6-dimethoxyindazole
CID 83414174
2-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl-methylamino]ethanol
CID 22390536
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[[4-(2-methoxyethylamino)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 10196264

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-methoxy-7-[3-(2-methylsulfonylethylamino)propyl]-1H-quinazolin-4-amine?
The IUPAC name of 4-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-methoxy-7-[3-(2-methylsulfonylethylamino)propyl]-1H-quinazolin-4-amine (CID 67565480) is 4-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-methoxy-7-[3-(2-methylsulfonylethylamino)propyl]-1H-quinazolin-4-amine.
What is the SMILES notation for 4-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-methoxy-7-[3-(2-methylsulfonylethylamino)propyl]-1H-quinazolin-4-amine?
The canonical SMILES for 4-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-methoxy-7-[3-(2-methylsulfonylethylamino)propyl]-1H-quinazolin-4-amine is COc1cc2c(cc1CCCNCCS(C)(=O)=O)NC=NC2(N)c1ccc2c(cnn2Cc2cccc(F)c2)c1.
What is the InChIKey of 4-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-methoxy-7-[3-(2-methylsulfonylethylamino)propyl]-1H-quinazolin-4-amine?
The InChIKey is DESVEPTVRXFIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN6O3S/c1-39-28-16-25-26(15-21(28)6-4-10-32-11-12-40(2,37)38)33-19-34-29(25,31)23-8-9-27-22(14-23)17-35-36(27)18-20-5-3-7-24(30)13-20/h3,5,7-9,13-17,19,32H,4,6,10-12,18,31H2,1-2H3,(H,33,34).
What are the key properties of 4-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-methoxy-7-[3-(2-methylsulfonylethylamino)propyl]-1H-quinazolin-4-amine?
4-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-methoxy-7-[3-(2-methylsulfonylethylamino)propyl]-1H-quinazolin-4-amine has a molecular weight of 564.69 g/mol, XLogP of 3.41, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-methoxy-7-[3-(2-methylsulfonylethylamino)propyl]-1H-quinazolin-4-amine is sourced from PubChem (CID 67565480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).