2-(1-benzylindazol-5-yl)-6-N-[4-(2-methylsulfonylethylamino)butyl]quinazoline-4,6-diamine

C29H33N7O2S — CID 54294222

IUPAC2-(1-benzylindazol-5-yl)-6-N-[4-(2-methylsulfonylethylamino)butyl]quinazoline-4,6-diamine
SMILESCS(=O)(=O)CCNCCCCNc1ccc2nc(-c3ccc4c(cnn4Cc4ccccc4)c3)nc(N)c2c1
InChIInChI=1S/C29H33N7O2S/c1-39(37,38)16-15-31-13-5-6-14-32-24-10-11-26-25(18-24)28(30)35-29(34-26)22-9-12-27-23(17-22)19-33-36(27)20-21-7-3-2-4-8-21/h2-4,7-12,17-19,31-32H,5-6,13-16,20H2,1H3,(H2,30,34,35)
InChIKeyRZQSMYQRUIDGPR-UHFFFAOYSA-N
MW543.70 g/mol
LogP4.10
Rot. Bonds12

About 2-(1-benzylindazol-5-yl)-6-N-[4-(2-methylsulfonylethylamino)butyl]quinazoline-4,6-diamine

2-(1-benzylindazol-5-yl)-6-N-[4-(2-methylsulfonylethylamino)butyl]quinazoline-4,6-diamine (PubChem CID 54294222) has the molecular formula C29H33N7O2S and a molecular weight of 543.70 g/mol. Its IUPAC name is 2-(1-benzylindazol-5-yl)-6-N-[4-(2-methylsulfonylethylamino)butyl]quinazoline-4,6-diamine.

Molecular Properties

Compound Name2-(1-benzylindazol-5-yl)-6-N-[4-(2-methylsulfonylethylamino)butyl]quinazoline-4,6-diamine
PubChem CID54294222
Molecular FormulaC29H33N7O2S
Molecular Weight543.70 g/mol
Exact Mass543.24
IUPAC Name2-(1-benzylindazol-5-yl)-6-N-[4-(2-methylsulfonylethylamino)butyl]quinazoline-4,6-diamine
SMILESCS(=O)(=O)CCNCCCCNc1ccc2nc(-c3ccc4c(cnn4Cc4ccccc4)c3)nc(N)c2c1
InChIInChI=1S/C29H33N7O2S/c1-39(37,38)16-15-31-13-5-6-14-32-24-10-11-26-25(18-24)28(30)35-29(34-26)22-9-12-27-23(17-22)19-33-36(27)20-21-7-3-2-4-8-21/h2-4,7-12,17-19,31-32H,5-6,13-16,20H2,1H3,(H2,30,34,35)
InChIKeyRZQSMYQRUIDGPR-UHFFFAOYSA-N
XLogP4.10
TPSA127.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.70
LogP ≤ 54.10
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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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylindazol-5-yl)-6-N-[4-(2-methylsulfonylethylamino)butyl]quinazoline-4,6-diamine?
The IUPAC name of 2-(1-benzylindazol-5-yl)-6-N-[4-(2-methylsulfonylethylamino)butyl]quinazoline-4,6-diamine (CID 54294222) is 2-(1-benzylindazol-5-yl)-6-N-[4-(2-methylsulfonylethylamino)butyl]quinazoline-4,6-diamine.
What is the SMILES notation for 2-(1-benzylindazol-5-yl)-6-N-[4-(2-methylsulfonylethylamino)butyl]quinazoline-4,6-diamine?
The canonical SMILES for 2-(1-benzylindazol-5-yl)-6-N-[4-(2-methylsulfonylethylamino)butyl]quinazoline-4,6-diamine is CS(=O)(=O)CCNCCCCNc1ccc2nc(-c3ccc4c(cnn4Cc4ccccc4)c3)nc(N)c2c1.
What is the InChIKey of 2-(1-benzylindazol-5-yl)-6-N-[4-(2-methylsulfonylethylamino)butyl]quinazoline-4,6-diamine?
The InChIKey is RZQSMYQRUIDGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O2S/c1-39(37,38)16-15-31-13-5-6-14-32-24-10-11-26-25(18-24)28(30)35-29(34-26)22-9-12-27-23(17-22)19-33-36(27)20-21-7-3-2-4-8-21/h2-4,7-12,17-19,31-32H,5-6,13-16,20H2,1H3,(H2,30,34,35).
What are the key properties of 2-(1-benzylindazol-5-yl)-6-N-[4-(2-methylsulfonylethylamino)butyl]quinazoline-4,6-diamine?
2-(1-benzylindazol-5-yl)-6-N-[4-(2-methylsulfonylethylamino)butyl]quinazoline-4,6-diamine has a molecular weight of 543.70 g/mol, XLogP of 4.10, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylindazol-5-yl)-6-N-[4-(2-methylsulfonylethylamino)butyl]quinazoline-4,6-diamine is sourced from PubChem (CID 54294222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).