2-(1-benzylindazol-5-yl)-6-methoxy-7-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine

C30H34N6O4S — CID 56976292

IUPAC2-(1-benzylindazol-5-yl)-6-methoxy-7-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine
SMILESCOc1cc2c(N)nc(-c3ccc4c(cnn4Cc4ccccc4)c3)nc2cc1OCCCCNCCS(C)(=O)=O
InChIInChI=1S/C30H34N6O4S/c1-39-27-17-24-25(18-28(27)40-14-7-6-12-32-13-15-41(2,37)38)34-30(35-29(24)31)22-10-11-26-23(16-22)19-33-36(26)20-21-8-4-3-5-9-21/h3-5,8-11,16-19,32H,6-7,12-15,20H2,1-2H3,(H2,31,34,35)
InChIKeyHAQIBWYICXOLNK-UHFFFAOYSA-N
MW574.71 g/mol
LogP4.08
Rot. Bonds13

About 2-(1-benzylindazol-5-yl)-6-methoxy-7-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine

2-(1-benzylindazol-5-yl)-6-methoxy-7-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine (PubChem CID 56976292) has the molecular formula C30H34N6O4S and a molecular weight of 574.71 g/mol. Its IUPAC name is 2-(1-benzylindazol-5-yl)-6-methoxy-7-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine.

Molecular Properties

Compound Name2-(1-benzylindazol-5-yl)-6-methoxy-7-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine
PubChem CID56976292
Molecular FormulaC30H34N6O4S
Molecular Weight574.71 g/mol
Exact Mass574.24
IUPAC Name2-(1-benzylindazol-5-yl)-6-methoxy-7-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine
SMILESCOc1cc2c(N)nc(-c3ccc4c(cnn4Cc4ccccc4)c3)nc2cc1OCCCCNCCS(C)(=O)=O
InChIInChI=1S/C30H34N6O4S/c1-39-27-17-24-25(18-28(27)40-14-7-6-12-32-13-15-41(2,37)38)34-30(35-29(24)31)22-10-11-26-23(16-22)19-33-36(26)20-21-8-4-3-5-9-21/h3-5,8-11,16-19,32H,6-7,12-15,20H2,1-2H3,(H2,31,34,35)
InChIKeyHAQIBWYICXOLNK-UHFFFAOYSA-N
XLogP4.08
TPSA134.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.71
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylindazol-5-yl)-6-methoxy-7-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine?
The IUPAC name of 2-(1-benzylindazol-5-yl)-6-methoxy-7-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine (CID 56976292) is 2-(1-benzylindazol-5-yl)-6-methoxy-7-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine.
What is the SMILES notation for 2-(1-benzylindazol-5-yl)-6-methoxy-7-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine?
The canonical SMILES for 2-(1-benzylindazol-5-yl)-6-methoxy-7-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine is COc1cc2c(N)nc(-c3ccc4c(cnn4Cc4ccccc4)c3)nc2cc1OCCCCNCCS(C)(=O)=O.
What is the InChIKey of 2-(1-benzylindazol-5-yl)-6-methoxy-7-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine?
The InChIKey is HAQIBWYICXOLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O4S/c1-39-27-17-24-25(18-28(27)40-14-7-6-12-32-13-15-41(2,37)38)34-30(35-29(24)31)22-10-11-26-23(16-22)19-33-36(26)20-21-8-4-3-5-9-21/h3-5,8-11,16-19,32H,6-7,12-15,20H2,1-2H3,(H2,31,34,35).
What are the key properties of 2-(1-benzylindazol-5-yl)-6-methoxy-7-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine?
2-(1-benzylindazol-5-yl)-6-methoxy-7-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine has a molecular weight of 574.71 g/mol, XLogP of 4.08, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylindazol-5-yl)-6-methoxy-7-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine is sourced from PubChem (CID 56976292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).