3-(benzimidazolo[2,1-h]pteridin-6-yl)-N,N-dimethylpropan-1-amine;6-chlorobenzimidazolo[2,1-h]pteridine;N',N'-dimethylethane-1,2-diamine

C33H36ClN13 — CID 157062609

IUPAC3-(benzimidazolo[2,1-h]pteridin-6-yl)-N,N-dimethylpropan-1-amine;6-chlorobenzimidazolo[2,1-h]pteridine;N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCCc1nc2cncnc2n2c1nc1ccccc12.CN(C)CCN.Clc1nc2cncnc2n2c1nc1ccccc12
InChIInChI=1S/C17H18N6.C12H6ClN5.C4H12N2/c1-22(2)9-5-7-13-17-21-12-6-3-4-8-15(12)23(17)16-14(20-13)10-18-11-19-16;13-10-12-17-7-3-1-2-4-9(7)18(12)11-8(16-10)5-14-6-15-11;1-6(2)4-3-5/h3-4,6,8,10-11H,5,7,9H2,1-2H3;1-6H;3-5H2,1-2H3
InChIKeyABMRDTNZEDGETK-UHFFFAOYSA-N
MW650.20 g/mol
LogP4.31
Rot. Bonds6

About 3-(benzimidazolo[2,1-h]pteridin-6-yl)-N,N-dimethylpropan-1-amine;6-chlorobenzimidazolo[2,1-h]pteridine;N',N'-dimethylethane-1,2-diamine

3-(benzimidazolo[2,1-h]pteridin-6-yl)-N,N-dimethylpropan-1-amine;6-chlorobenzimidazolo[2,1-h]pteridine;N',N'-dimethylethane-1,2-diamine (PubChem CID 157062609) has the molecular formula C33H36ClN13 and a molecular weight of 650.20 g/mol. Its IUPAC name is 3-(benzimidazolo[2,1-h]pteridin-6-yl)-N,N-dimethylpropan-1-amine;6-chlorobenzimidazolo[2,1-h]pteridine;N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound Name3-(benzimidazolo[2,1-h]pteridin-6-yl)-N,N-dimethylpropan-1-amine;6-chlorobenzimidazolo[2,1-h]pteridine;N',N'-dimethylethane-1,2-diamine
PubChem CID157062609
Molecular FormulaC33H36ClN13
Molecular Weight650.20 g/mol
Exact Mass649.29
IUPAC Name3-(benzimidazolo[2,1-h]pteridin-6-yl)-N,N-dimethylpropan-1-amine;6-chlorobenzimidazolo[2,1-h]pteridine;N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCCc1nc2cncnc2n2c1nc1ccccc12.CN(C)CCN.Clc1nc2cncnc2n2c1nc1ccccc12
InChIInChI=1S/C17H18N6.C12H6ClN5.C4H12N2/c1-22(2)9-5-7-13-17-21-12-6-3-4-8-15(12)23(17)16-14(20-13)10-18-11-19-16;13-10-12-17-7-3-1-2-4-9(7)18(12)11-8(16-10)5-14-6-15-11;1-6(2)4-3-5/h3-4,6,8,10-11H,5,7,9H2,1-2H3;1-6H;3-5H2,1-2H3
InChIKeyABMRDTNZEDGETK-UHFFFAOYSA-N
XLogP4.31
TPSA144.44 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.20
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 3-(benzimidazolo[2,1-h]pteridin-6-yl)-N,N-dimethylpropan-1-amine;6-chlorobenzimidazolo[2,1-h]pteridine;N',N'-dimethylethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(benzimidazolo[2,1-h]pteridin-6-yl)-N,N-dimethylpropan-1-amine;6-chlorobenzimidazolo[2,1-h]pteridine;N',N'-dimethylethane-1,2-diamine?
The IUPAC name of 3-(benzimidazolo[2,1-h]pteridin-6-yl)-N,N-dimethylpropan-1-amine;6-chlorobenzimidazolo[2,1-h]pteridine;N',N'-dimethylethane-1,2-diamine (CID 157062609) is 3-(benzimidazolo[2,1-h]pteridin-6-yl)-N,N-dimethylpropan-1-amine;6-chlorobenzimidazolo[2,1-h]pteridine;N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for 3-(benzimidazolo[2,1-h]pteridin-6-yl)-N,N-dimethylpropan-1-amine;6-chlorobenzimidazolo[2,1-h]pteridine;N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for 3-(benzimidazolo[2,1-h]pteridin-6-yl)-N,N-dimethylpropan-1-amine;6-chlorobenzimidazolo[2,1-h]pteridine;N',N'-dimethylethane-1,2-diamine is CN(C)CCCc1nc2cncnc2n2c1nc1ccccc12.CN(C)CCN.Clc1nc2cncnc2n2c1nc1ccccc12.
What is the InChIKey of 3-(benzimidazolo[2,1-h]pteridin-6-yl)-N,N-dimethylpropan-1-amine;6-chlorobenzimidazolo[2,1-h]pteridine;N',N'-dimethylethane-1,2-diamine?
The InChIKey is ABMRDTNZEDGETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6.C12H6ClN5.C4H12N2/c1-22(2)9-5-7-13-17-21-12-6-3-4-8-15(12)23(17)16-14(20-13)10-18-11-19-16;13-10-12-17-7-3-1-2-4-9(7)18(12)11-8(16-10)5-14-6-15-11;1-6(2)4-3-5/h3-4,6,8,10-11H,5,7,9H2,1-2H3;1-6H;3-5H2,1-2H3.
What are the key properties of 3-(benzimidazolo[2,1-h]pteridin-6-yl)-N,N-dimethylpropan-1-amine;6-chlorobenzimidazolo[2,1-h]pteridine;N',N'-dimethylethane-1,2-diamine?
3-(benzimidazolo[2,1-h]pteridin-6-yl)-N,N-dimethylpropan-1-amine;6-chlorobenzimidazolo[2,1-h]pteridine;N',N'-dimethylethane-1,2-diamine has a molecular weight of 650.20 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzimidazolo[2,1-h]pteridin-6-yl)-N,N-dimethylpropan-1-amine;6-chlorobenzimidazolo[2,1-h]pteridine;N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 157062609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).