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

C40H34N6O2 — CID 44532251

IUPAC2-N,4-N-bis(1-benzylindol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine
SMILESCOc1cc2nc(Nc3ccc4c(ccn4Cc4ccccc4)c3)nc(Nc3ccc4c(ccn4Cc4ccccc4)c3)c2cc1OC
InChIInChI=1S/C40H34N6O2/c1-47-37-23-33-34(24-38(37)48-2)43-40(42-32-14-16-36-30(22-32)18-20-46(36)26-28-11-7-4-8-12-28)44-39(33)41-31-13-15-35-29(21-31)17-19-45(35)25-27-9-5-3-6-10-27/h3-24H,25-26H2,1-2H3,(H2,41,42,43,44)
InChIKeyZSRTWRBTPWCYDE-UHFFFAOYSA-N
MW630.75 g/mol
LogP9.14
Rot. Bonds10

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

2-N,4-N-bis(1-benzylindol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine (PubChem CID 44532251) has the molecular formula C40H34N6O2 and a molecular weight of 630.75 g/mol. Its IUPAC name is 2-N,4-N-bis(1-benzylindol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine.

Molecular Properties

Compound Name2-N,4-N-bis(1-benzylindol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine
PubChem CID44532251
Molecular FormulaC40H34N6O2
Molecular Weight630.75 g/mol
Exact Mass630.27
IUPAC Name2-N,4-N-bis(1-benzylindol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine
SMILESCOc1cc2nc(Nc3ccc4c(ccn4Cc4ccccc4)c3)nc(Nc3ccc4c(ccn4Cc4ccccc4)c3)c2cc1OC
InChIInChI=1S/C40H34N6O2/c1-47-37-23-33-34(24-38(37)48-2)43-40(42-32-14-16-36-30(22-32)18-20-46(36)26-28-11-7-4-8-12-28)44-39(33)41-31-13-15-35-29(21-31)17-19-45(35)25-27-9-5-3-6-10-27/h3-24H,25-26H2,1-2H3,(H2,41,42,43,44)
InChIKeyZSRTWRBTPWCYDE-UHFFFAOYSA-N
XLogP9.14
TPSA78.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.75
LogP ≤ 59.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis(1-benzylindol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine?
The IUPAC name of 2-N,4-N-bis(1-benzylindol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine (CID 44532251) is 2-N,4-N-bis(1-benzylindol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine.
What is the SMILES notation for 2-N,4-N-bis(1-benzylindol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine?
The canonical SMILES for 2-N,4-N-bis(1-benzylindol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine is COc1cc2nc(Nc3ccc4c(ccn4Cc4ccccc4)c3)nc(Nc3ccc4c(ccn4Cc4ccccc4)c3)c2cc1OC.
What is the InChIKey of 2-N,4-N-bis(1-benzylindol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine?
The InChIKey is ZSRTWRBTPWCYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N6O2/c1-47-37-23-33-34(24-38(37)48-2)43-40(42-32-14-16-36-30(22-32)18-20-46(36)26-28-11-7-4-8-12-28)44-39(33)41-31-13-15-35-29(21-31)17-19-45(35)25-27-9-5-3-6-10-27/h3-24H,25-26H2,1-2H3,(H2,41,42,43,44).
What are the key properties of 2-N,4-N-bis(1-benzylindol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine?
2-N,4-N-bis(1-benzylindol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine has a molecular weight of 630.75 g/mol, XLogP of 9.14, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis(1-benzylindol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine is sourced from PubChem (CID 44532251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).