bis(4-N,4-N-dibenzyl-6-(3,4-dimethoxyphenyl)pteridine-2,4-diamine);hydrate

C56H54N12O5 — CID 87999021

IUPACbis(4-N,4-N-dibenzyl-6-(3,4-dimethoxyphenyl)pteridine-2,4-diamine);hydrate
SMILESCOc1ccc(-c2cnc3nc(N)nc(N(Cc4ccccc4)Cc4ccccc4)c3n2)cc1OC.COc1ccc(-c2cnc3nc(N)nc(N(Cc4ccccc4)Cc4ccccc4)c3n2)cc1OC.O
InChIInChI=1S/2C28H26N6O2.H2O/c2*1-35-23-14-13-21(15-24(23)36-2)22-16-30-26-25(31-22)27(33-28(29)32-26)34(17-19-9-5-3-6-10-19)18-20-11-7-4-8-12-20;/h2*3-16H,17-18H2,1-2H3,(H2,29,30,32,33);1H2
InChIKeyGQGVTTIPGLSNMB-UHFFFAOYSA-N
MW975.13 g/mol
LogP8.96
Rot. Bonds16

About bis(4-N,4-N-dibenzyl-6-(3,4-dimethoxyphenyl)pteridine-2,4-diamine);hydrate

bis(4-N,4-N-dibenzyl-6-(3,4-dimethoxyphenyl)pteridine-2,4-diamine);hydrate (PubChem CID 87999021) has the molecular formula C56H54N12O5 and a molecular weight of 975.13 g/mol. Its IUPAC name is bis(4-N,4-N-dibenzyl-6-(3,4-dimethoxyphenyl)pteridine-2,4-diamine);hydrate.

Molecular Properties

Compound Namebis(4-N,4-N-dibenzyl-6-(3,4-dimethoxyphenyl)pteridine-2,4-diamine);hydrate
PubChem CID87999021
Molecular FormulaC56H54N12O5
Molecular Weight975.13 g/mol
Exact Mass974.43
IUPAC Namebis(4-N,4-N-dibenzyl-6-(3,4-dimethoxyphenyl)pteridine-2,4-diamine);hydrate
SMILESCOc1ccc(-c2cnc3nc(N)nc(N(Cc4ccccc4)Cc4ccccc4)c3n2)cc1OC.COc1ccc(-c2cnc3nc(N)nc(N(Cc4ccccc4)Cc4ccccc4)c3n2)cc1OC.O
InChIInChI=1S/2C28H26N6O2.H2O/c2*1-35-23-14-13-21(15-24(23)36-2)22-16-30-26-25(31-22)27(33-28(29)32-26)34(17-19-9-5-3-6-10-19)18-20-11-7-4-8-12-20;/h2*3-16H,17-18H2,1-2H3,(H2,29,30,32,33);1H2
InChIKeyGQGVTTIPGLSNMB-UHFFFAOYSA-N
XLogP8.96
TPSA230.06 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500975.13
LogP ≤ 58.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of bis(4-N,4-N-dibenzyl-6-(3,4-dimethoxyphenyl)pteridine-2,4-diamine);hydrate?
The IUPAC name of bis(4-N,4-N-dibenzyl-6-(3,4-dimethoxyphenyl)pteridine-2,4-diamine);hydrate (CID 87999021) is bis(4-N,4-N-dibenzyl-6-(3,4-dimethoxyphenyl)pteridine-2,4-diamine);hydrate.
What is the SMILES notation for bis(4-N,4-N-dibenzyl-6-(3,4-dimethoxyphenyl)pteridine-2,4-diamine);hydrate?
The canonical SMILES for bis(4-N,4-N-dibenzyl-6-(3,4-dimethoxyphenyl)pteridine-2,4-diamine);hydrate is COc1ccc(-c2cnc3nc(N)nc(N(Cc4ccccc4)Cc4ccccc4)c3n2)cc1OC.COc1ccc(-c2cnc3nc(N)nc(N(Cc4ccccc4)Cc4ccccc4)c3n2)cc1OC.O.
What is the InChIKey of bis(4-N,4-N-dibenzyl-6-(3,4-dimethoxyphenyl)pteridine-2,4-diamine);hydrate?
The InChIKey is GQGVTTIPGLSNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H26N6O2.H2O/c2*1-35-23-14-13-21(15-24(23)36-2)22-16-30-26-25(31-22)27(33-28(29)32-26)34(17-19-9-5-3-6-10-19)18-20-11-7-4-8-12-20;/h2*3-16H,17-18H2,1-2H3,(H2,29,30,32,33);1H2.
What are the key properties of bis(4-N,4-N-dibenzyl-6-(3,4-dimethoxyphenyl)pteridine-2,4-diamine);hydrate?
bis(4-N,4-N-dibenzyl-6-(3,4-dimethoxyphenyl)pteridine-2,4-diamine);hydrate has a molecular weight of 975.13 g/mol, XLogP of 8.96, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-N,4-N-dibenzyl-6-(3,4-dimethoxyphenyl)pteridine-2,4-diamine);hydrate is sourced from PubChem (CID 87999021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).