1-[4-[3-[4-[4-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]-2-methylbutan-2-yl]piperazin-1-yl]-3-methylbutyl]phenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;dihydrochloride

C36H58Cl2N12 — CID 45260165

IUPAC1-[4-[3-[4-[4-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]-2-methylbutan-2-yl]piperazin-1-yl]-3-methylbutyl]phenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;dihydrochloride
SMILESCC(C)(CCc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1)N1CCN(C(C)(C)CCc2ccc(N3C(N)=NC(N)=NC3(C)C)cc2)CC1.Cl.Cl
InChIInChI=1S/C36H56N12.2ClH/c1-33(2,19-17-25-9-13-27(14-10-25)47-31(39)41-29(37)43-35(47,5)6)45-21-23-46(24-22-45)34(3,4)20-18-26-11-15-28(16-12-26)48-32(40)42-30(38)44-36(48,7)8;;/h9-16H,17-24H2,1-8H3,(H4,37,39,41,43)(H4,38,40,42,44);2*1H
InChIKeyCQCBQFIWXRSMKO-UHFFFAOYSA-N
MW729.85 g/mol
LogP4.64
Rot. Bonds10

About 1-[4-[3-[4-[4-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]-2-methylbutan-2-yl]piperazin-1-yl]-3-methylbutyl]phenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;dihydrochloride

1-[4-[3-[4-[4-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]-2-methylbutan-2-yl]piperazin-1-yl]-3-methylbutyl]phenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;dihydrochloride (PubChem CID 45260165) has the molecular formula C36H58Cl2N12 and a molecular weight of 729.85 g/mol. Its IUPAC name is 1-[4-[3-[4-[4-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]-2-methylbutan-2-yl]piperazin-1-yl]-3-methylbutyl]phenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;dihydrochloride.

Molecular Properties

Compound Name1-[4-[3-[4-[4-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]-2-methylbutan-2-yl]piperazin-1-yl]-3-methylbutyl]phenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;dihydrochloride
PubChem CID45260165
Molecular FormulaC36H58Cl2N12
Molecular Weight729.85 g/mol
Exact Mass728.43
IUPAC Name1-[4-[3-[4-[4-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]-2-methylbutan-2-yl]piperazin-1-yl]-3-methylbutyl]phenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;dihydrochloride
SMILESCC(C)(CCc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1)N1CCN(C(C)(C)CCc2ccc(N3C(N)=NC(N)=NC3(C)C)cc2)CC1.Cl.Cl
InChIInChI=1S/C36H56N12.2ClH/c1-33(2,19-17-25-9-13-27(14-10-25)47-31(39)41-29(37)43-35(47,5)6)45-21-23-46(24-22-45)34(3,4)20-18-26-11-15-28(16-12-26)48-32(40)42-30(38)44-36(48,7)8;;/h9-16H,17-24H2,1-8H3,(H4,37,39,41,43)(H4,38,40,42,44);2*1H
InChIKeyCQCBQFIWXRSMKO-UHFFFAOYSA-N
XLogP4.64
TPSA166.48 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.85
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 1-[4-[3-[4-[4-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]-2-methylbutan-2-yl]piperazin-1-yl]-3-methylbutyl]phenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-[4-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]-2-methylbutan-2-yl]piperazin-1-yl]-3-methylbutyl]phenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;dihydrochloride?
The IUPAC name of 1-[4-[3-[4-[4-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]-2-methylbutan-2-yl]piperazin-1-yl]-3-methylbutyl]phenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;dihydrochloride (CID 45260165) is 1-[4-[3-[4-[4-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]-2-methylbutan-2-yl]piperazin-1-yl]-3-methylbutyl]phenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;dihydrochloride.
What is the SMILES notation for 1-[4-[3-[4-[4-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]-2-methylbutan-2-yl]piperazin-1-yl]-3-methylbutyl]phenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;dihydrochloride?
The canonical SMILES for 1-[4-[3-[4-[4-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]-2-methylbutan-2-yl]piperazin-1-yl]-3-methylbutyl]phenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;dihydrochloride is CC(C)(CCc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1)N1CCN(C(C)(C)CCc2ccc(N3C(N)=NC(N)=NC3(C)C)cc2)CC1.Cl.Cl.
What is the InChIKey of 1-[4-[3-[4-[4-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]-2-methylbutan-2-yl]piperazin-1-yl]-3-methylbutyl]phenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;dihydrochloride?
The InChIKey is CQCBQFIWXRSMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56N12.2ClH/c1-33(2,19-17-25-9-13-27(14-10-25)47-31(39)41-29(37)43-35(47,5)6)45-21-23-46(24-22-45)34(3,4)20-18-26-11-15-28(16-12-26)48-32(40)42-30(38)44-36(48,7)8;;/h9-16H,17-24H2,1-8H3,(H4,37,39,41,43)(H4,38,40,42,44);2*1H.
What are the key properties of 1-[4-[3-[4-[4-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]-2-methylbutan-2-yl]piperazin-1-yl]-3-methylbutyl]phenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;dihydrochloride?
1-[4-[3-[4-[4-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]-2-methylbutan-2-yl]piperazin-1-yl]-3-methylbutyl]phenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;dihydrochloride has a molecular weight of 729.85 g/mol, XLogP of 4.64, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-[4-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]-2-methylbutan-2-yl]piperazin-1-yl]-3-methylbutyl]phenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;dihydrochloride is sourced from PubChem (CID 45260165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).