3-[[4-[(1-cyano-3,3-dimethylpentan-2-yl)-(2,2-dimethylpiperidin-4-yl)amino]-6-(dibutylamino)-1,3,5-triazin-2-yl]-(2,2-dimethylpiperidin-4-yl)amino]-4,4-dimethylhexanenitrile

C41H74N10 — CID 67882169

IUPAC3-[[4-[(1-cyano-3,3-dimethylpentan-2-yl)-(2,2-dimethylpiperidin-4-yl)amino]-6-(dibutylamino)-1,3,5-triazin-2-yl]-(2,2-dimethylpiperidin-4-yl)amino]-4,4-dimethylhexanenitrile
SMILESCCCCN(CCCC)c1nc(N(C2CCNC(C)(C)C2)C(CC#N)C(C)(C)CC)nc(N(C2CCNC(C)(C)C2)C(CC#N)C(C)(C)CC)n1
InChIInChI=1S/C41H74N10/c1-13-17-27-49(28-18-14-2)35-46-36(50(31-21-25-44-40(9,10)29-31)33(19-23-42)38(5,6)15-3)48-37(47-35)51(32-22-26-45-41(11,12)30-32)34(20-24-43)39(7,8)16-4/h31-34,44-45H,13-22,25-30H2,1-12H3
InChIKeyIAOUAKAIIHMYDQ-UHFFFAOYSA-N
MW707.11 g/mol
LogP8.39
Rot. Bonds19

About 3-[[4-[(1-cyano-3,3-dimethylpentan-2-yl)-(2,2-dimethylpiperidin-4-yl)amino]-6-(dibutylamino)-1,3,5-triazin-2-yl]-(2,2-dimethylpiperidin-4-yl)amino]-4,4-dimethylhexanenitrile

3-[[4-[(1-cyano-3,3-dimethylpentan-2-yl)-(2,2-dimethylpiperidin-4-yl)amino]-6-(dibutylamino)-1,3,5-triazin-2-yl]-(2,2-dimethylpiperidin-4-yl)amino]-4,4-dimethylhexanenitrile (PubChem CID 67882169) has the molecular formula C41H74N10 and a molecular weight of 707.11 g/mol. Its IUPAC name is 3-[[4-[(1-cyano-3,3-dimethylpentan-2-yl)-(2,2-dimethylpiperidin-4-yl)amino]-6-(dibutylamino)-1,3,5-triazin-2-yl]-(2,2-dimethylpiperidin-4-yl)amino]-4,4-dimethylhexanenitrile.

Molecular Properties

Compound Name3-[[4-[(1-cyano-3,3-dimethylpentan-2-yl)-(2,2-dimethylpiperidin-4-yl)amino]-6-(dibutylamino)-1,3,5-triazin-2-yl]-(2,2-dimethylpiperidin-4-yl)amino]-4,4-dimethylhexanenitrile
PubChem CID67882169
Molecular FormulaC41H74N10
Molecular Weight707.11 g/mol
Exact Mass706.61
IUPAC Name3-[[4-[(1-cyano-3,3-dimethylpentan-2-yl)-(2,2-dimethylpiperidin-4-yl)amino]-6-(dibutylamino)-1,3,5-triazin-2-yl]-(2,2-dimethylpiperidin-4-yl)amino]-4,4-dimethylhexanenitrile
SMILESCCCCN(CCCC)c1nc(N(C2CCNC(C)(C)C2)C(CC#N)C(C)(C)CC)nc(N(C2CCNC(C)(C)C2)C(CC#N)C(C)(C)CC)n1
InChIInChI=1S/C41H74N10/c1-13-17-27-49(28-18-14-2)35-46-36(50(31-21-25-44-40(9,10)29-31)33(19-23-42)38(5,6)15-3)48-37(47-35)51(32-22-26-45-41(11,12)30-32)34(20-24-43)39(7,8)16-4/h31-34,44-45H,13-22,25-30H2,1-12H3
InChIKeyIAOUAKAIIHMYDQ-UHFFFAOYSA-N
XLogP8.39
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.11
LogP ≤ 58.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[[4-[(1-cyano-3,3-dimethylpentan-2-yl)-(2,2-dimethylpiperidin-4-yl)amino]-6-(dibutylamino)-1,3,5-triazin-2-yl]-(2,2-dimethylpiperidin-4-yl)amino]-4,4-dimethylhexanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1-cyano-3,3-dimethylpentan-2-yl)-(2,2-dimethylpiperidin-4-yl)amino]-6-(dibutylamino)-1,3,5-triazin-2-yl]-(2,2-dimethylpiperidin-4-yl)amino]-4,4-dimethylhexanenitrile?
The IUPAC name of 3-[[4-[(1-cyano-3,3-dimethylpentan-2-yl)-(2,2-dimethylpiperidin-4-yl)amino]-6-(dibutylamino)-1,3,5-triazin-2-yl]-(2,2-dimethylpiperidin-4-yl)amino]-4,4-dimethylhexanenitrile (CID 67882169) is 3-[[4-[(1-cyano-3,3-dimethylpentan-2-yl)-(2,2-dimethylpiperidin-4-yl)amino]-6-(dibutylamino)-1,3,5-triazin-2-yl]-(2,2-dimethylpiperidin-4-yl)amino]-4,4-dimethylhexanenitrile.
What is the SMILES notation for 3-[[4-[(1-cyano-3,3-dimethylpentan-2-yl)-(2,2-dimethylpiperidin-4-yl)amino]-6-(dibutylamino)-1,3,5-triazin-2-yl]-(2,2-dimethylpiperidin-4-yl)amino]-4,4-dimethylhexanenitrile?
The canonical SMILES for 3-[[4-[(1-cyano-3,3-dimethylpentan-2-yl)-(2,2-dimethylpiperidin-4-yl)amino]-6-(dibutylamino)-1,3,5-triazin-2-yl]-(2,2-dimethylpiperidin-4-yl)amino]-4,4-dimethylhexanenitrile is CCCCN(CCCC)c1nc(N(C2CCNC(C)(C)C2)C(CC#N)C(C)(C)CC)nc(N(C2CCNC(C)(C)C2)C(CC#N)C(C)(C)CC)n1.
What is the InChIKey of 3-[[4-[(1-cyano-3,3-dimethylpentan-2-yl)-(2,2-dimethylpiperidin-4-yl)amino]-6-(dibutylamino)-1,3,5-triazin-2-yl]-(2,2-dimethylpiperidin-4-yl)amino]-4,4-dimethylhexanenitrile?
The InChIKey is IAOUAKAIIHMYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H74N10/c1-13-17-27-49(28-18-14-2)35-46-36(50(31-21-25-44-40(9,10)29-31)33(19-23-42)38(5,6)15-3)48-37(47-35)51(32-22-26-45-41(11,12)30-32)34(20-24-43)39(7,8)16-4/h31-34,44-45H,13-22,25-30H2,1-12H3.
What are the key properties of 3-[[4-[(1-cyano-3,3-dimethylpentan-2-yl)-(2,2-dimethylpiperidin-4-yl)amino]-6-(dibutylamino)-1,3,5-triazin-2-yl]-(2,2-dimethylpiperidin-4-yl)amino]-4,4-dimethylhexanenitrile?
3-[[4-[(1-cyano-3,3-dimethylpentan-2-yl)-(2,2-dimethylpiperidin-4-yl)amino]-6-(dibutylamino)-1,3,5-triazin-2-yl]-(2,2-dimethylpiperidin-4-yl)amino]-4,4-dimethylhexanenitrile has a molecular weight of 707.11 g/mol, XLogP of 8.39, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(1-cyano-3,3-dimethylpentan-2-yl)-(2,2-dimethylpiperidin-4-yl)amino]-6-(dibutylamino)-1,3,5-triazin-2-yl]-(2,2-dimethylpiperidin-4-yl)amino]-4,4-dimethylhexanenitrile is sourced from PubChem (CID 67882169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).