2-N,4-N-bis(1-benzylindazol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine

C38H32N8O2 — CID 44532006

IUPAC2-N,4-N-bis(1-benzylindazol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine
SMILESCOc1cc2nc(Nc3ccc4c(cnn4Cc4ccccc4)c3)nc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2cc1OC
InChIInChI=1S/C38H32N8O2/c1-47-35-19-31-32(20-36(35)48-2)43-38(42-30-14-16-34-28(18-30)22-40-46(34)24-26-11-7-4-8-12-26)44-37(31)41-29-13-15-33-27(17-29)21-39-45(33)23-25-9-5-3-6-10-25/h3-22H,23-24H2,1-2H3,(H2,41,42,43,44)
InChIKeyDYBCTBMAMKIZCI-UHFFFAOYSA-N
MW632.73 g/mol
LogP7.93
Rot. Bonds10

About 2-N,4-N-bis(1-benzylindazol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine

2-N,4-N-bis(1-benzylindazol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine (PubChem CID 44532006) has the molecular formula C38H32N8O2 and a molecular weight of 632.73 g/mol. Its IUPAC name is 2-N,4-N-bis(1-benzylindazol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine.

Molecular Properties

Compound Name2-N,4-N-bis(1-benzylindazol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine
PubChem CID44532006
Molecular FormulaC38H32N8O2
Molecular Weight632.73 g/mol
Exact Mass632.26
IUPAC Name2-N,4-N-bis(1-benzylindazol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine
SMILESCOc1cc2nc(Nc3ccc4c(cnn4Cc4ccccc4)c3)nc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2cc1OC
InChIInChI=1S/C38H32N8O2/c1-47-35-19-31-32(20-36(35)48-2)43-38(42-30-14-16-34-28(18-30)22-40-46(34)24-26-11-7-4-8-12-26)44-37(31)41-29-13-15-33-27(17-29)21-39-45(33)23-25-9-5-3-6-10-25/h3-22H,23-24H2,1-2H3,(H2,41,42,43,44)
InChIKeyDYBCTBMAMKIZCI-UHFFFAOYSA-N
XLogP7.93
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.73
LogP ≤ 57.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis(1-benzylindazol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine?
The IUPAC name of 2-N,4-N-bis(1-benzylindazol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine (CID 44532006) is 2-N,4-N-bis(1-benzylindazol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine.
What is the SMILES notation for 2-N,4-N-bis(1-benzylindazol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine?
The canonical SMILES for 2-N,4-N-bis(1-benzylindazol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine is COc1cc2nc(Nc3ccc4c(cnn4Cc4ccccc4)c3)nc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2cc1OC.
What is the InChIKey of 2-N,4-N-bis(1-benzylindazol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine?
The InChIKey is DYBCTBMAMKIZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N8O2/c1-47-35-19-31-32(20-36(35)48-2)43-38(42-30-14-16-34-28(18-30)22-40-46(34)24-26-11-7-4-8-12-26)44-37(31)41-29-13-15-33-27(17-29)21-39-45(33)23-25-9-5-3-6-10-25/h3-22H,23-24H2,1-2H3,(H2,41,42,43,44).
What are the key properties of 2-N,4-N-bis(1-benzylindazol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine?
2-N,4-N-bis(1-benzylindazol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine has a molecular weight of 632.73 g/mol, XLogP of 7.93, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis(1-benzylindazol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine is sourced from PubChem (CID 44532006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).