N-(1-benzylindazol-5-yl)-6-methoxy-7-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]quinazolin-4-amine

C30H34N6O4S — CID 67565553

IUPACN-(1-benzylindazol-5-yl)-6-methoxy-7-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]quinazolin-4-amine
SMILESCOc1cc2c(Nc3ccc4c(cnn4Cc4ccccc4)c3)ncnc2cc1OCCCN(C)CCS(C)(=O)=O
InChIInChI=1S/C30H34N6O4S/c1-35(13-15-41(3,37)38)12-7-14-40-29-18-26-25(17-28(29)39-2)30(32-21-31-26)34-24-10-11-27-23(16-24)19-33-36(27)20-22-8-5-4-6-9-22/h4-6,8-11,16-19,21H,7,12-15,20H2,1-3H3,(H,31,32,34)
InChIKeyQZSRPWRQKPUCPI-UHFFFAOYSA-N
MW574.71 g/mol
LogP4.53
Rot. Bonds13

About N-(1-benzylindazol-5-yl)-6-methoxy-7-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]quinazolin-4-amine

N-(1-benzylindazol-5-yl)-6-methoxy-7-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]quinazolin-4-amine (PubChem CID 67565553) has the molecular formula C30H34N6O4S and a molecular weight of 574.71 g/mol. Its IUPAC name is N-(1-benzylindazol-5-yl)-6-methoxy-7-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]quinazolin-4-amine.

Molecular Properties

Compound NameN-(1-benzylindazol-5-yl)-6-methoxy-7-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]quinazolin-4-amine
PubChem CID67565553
Molecular FormulaC30H34N6O4S
Molecular Weight574.71 g/mol
Exact Mass574.24
IUPAC NameN-(1-benzylindazol-5-yl)-6-methoxy-7-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]quinazolin-4-amine
SMILESCOc1cc2c(Nc3ccc4c(cnn4Cc4ccccc4)c3)ncnc2cc1OCCCN(C)CCS(C)(=O)=O
InChIInChI=1S/C30H34N6O4S/c1-35(13-15-41(3,37)38)12-7-14-40-29-18-26-25(17-28(29)39-2)30(32-21-31-26)34-24-10-11-27-23(16-24)19-33-36(27)20-22-8-5-4-6-9-22/h4-6,8-11,16-19,21H,7,12-15,20H2,1-3H3,(H,31,32,34)
InChIKeyQZSRPWRQKPUCPI-UHFFFAOYSA-N
XLogP4.53
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.71
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-(1-benzylindazol-5-yl)-6-methoxy-7-[4-[methyl(2-methylsulfonylethyl)amino]butyl]-8H-pyrido[3,4-d]pyrimidin-4-amine
CID 67617722
7-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]oxyheptanoic acid
CID 141400532
N-(1-benzylindazol-5-yl)-6-[2-(2-methylsulfonylethylamino)ethoxy]quinazolin-4-amine
CID 67564900
ethyl 4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]oxybutanoate
CID 141400565
2-(1-benzylindazol-5-yl)-6-methoxy-7-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine
CID 56976292
N-(1H-indol-5-yl)-6-methoxy-7-(3-methylsulfonylpropoxy)quinazolin-4-amine;hydrochloride
CID 22030654
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine
CID 5329493
N-[1-[2-(1,3-dioxolan-2-yl)ethyl]indazol-5-yl]-6,7-dimethoxyquinazolin-4-amine
CID 67624600
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-methoxyquinazolin-4-amine
CID 141314754
N-(1-benzylindazol-5-yl)-6-piperidin-1-ylpyrido[3,4-d]pyrimidin-4-amine
CID 22727449
N-(3-chloro-4-fluorophenyl)-6-[3-(dimethylamino)propoxy]-7-methoxyquinazolin-4-amine
CID 19077498
N-(1-benzylindazol-5-yl)-6-(1-methylimidazol-2-yl)quinazolin-4-amine
CID 22609765

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylindazol-5-yl)-6-methoxy-7-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]quinazolin-4-amine?
The IUPAC name of N-(1-benzylindazol-5-yl)-6-methoxy-7-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]quinazolin-4-amine (CID 67565553) is N-(1-benzylindazol-5-yl)-6-methoxy-7-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]quinazolin-4-amine.
What is the SMILES notation for N-(1-benzylindazol-5-yl)-6-methoxy-7-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]quinazolin-4-amine?
The canonical SMILES for N-(1-benzylindazol-5-yl)-6-methoxy-7-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]quinazolin-4-amine is COc1cc2c(Nc3ccc4c(cnn4Cc4ccccc4)c3)ncnc2cc1OCCCN(C)CCS(C)(=O)=O.
What is the InChIKey of N-(1-benzylindazol-5-yl)-6-methoxy-7-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]quinazolin-4-amine?
The InChIKey is QZSRPWRQKPUCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O4S/c1-35(13-15-41(3,37)38)12-7-14-40-29-18-26-25(17-28(29)39-2)30(32-21-31-26)34-24-10-11-27-23(16-24)19-33-36(27)20-22-8-5-4-6-9-22/h4-6,8-11,16-19,21H,7,12-15,20H2,1-3H3,(H,31,32,34).
What are the key properties of N-(1-benzylindazol-5-yl)-6-methoxy-7-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]quinazolin-4-amine?
N-(1-benzylindazol-5-yl)-6-methoxy-7-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]quinazolin-4-amine has a molecular weight of 574.71 g/mol, XLogP of 4.53, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylindazol-5-yl)-6-methoxy-7-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]quinazolin-4-amine is sourced from PubChem (CID 67565553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).