4-[[4,6-bis[(2,2-dimethylpiperidin-4-yl)-(5-hydroxy-2-methylhexan-3-yl)amino]-1,3,5-triazin-2-yl]-(2,2-dimethylpiperidin-4-yl)amino]-5-methylhexan-2-ol

C45H87N9O3 — CID 67898350

IUPAC4-[[4,6-bis[(2,2-dimethylpiperidin-4-yl)-(5-hydroxy-2-methylhexan-3-yl)amino]-1,3,5-triazin-2-yl]-(2,2-dimethylpiperidin-4-yl)amino]-5-methylhexan-2-ol
SMILESCC(O)CC(C(C)C)N(c1nc(N(C2CCNC(C)(C)C2)C(CC(C)O)C(C)C)nc(N(C2CCNC(C)(C)C2)C(CC(C)O)C(C)C)n1)C1CCNC(C)(C)C1
InChIInChI=1S/C45H87N9O3/c1-28(2)37(22-31(7)55)52(34-16-19-46-43(10,11)25-34)40-49-41(53(38(29(3)4)23-32(8)56)35-17-20-47-44(12,13)26-35)51-42(50-40)54(39(30(5)6)24-33(9)57)36-18-21-48-45(14,15)27-36/h28-39,46-48,55-57H,16-27H2,1-15H3
InChIKeyYJPSUPQILVFIIM-UHFFFAOYSA-N
MW802.25 g/mol
LogP6.27
Rot. Bonds18

About 4-[[4,6-bis[(2,2-dimethylpiperidin-4-yl)-(5-hydroxy-2-methylhexan-3-yl)amino]-1,3,5-triazin-2-yl]-(2,2-dimethylpiperidin-4-yl)amino]-5-methylhexan-2-ol

4-[[4,6-bis[(2,2-dimethylpiperidin-4-yl)-(5-hydroxy-2-methylhexan-3-yl)amino]-1,3,5-triazin-2-yl]-(2,2-dimethylpiperidin-4-yl)amino]-5-methylhexan-2-ol (PubChem CID 67898350) has the molecular formula C45H87N9O3 and a molecular weight of 802.25 g/mol. Its IUPAC name is 4-[[4,6-bis[(2,2-dimethylpiperidin-4-yl)-(5-hydroxy-2-methylhexan-3-yl)amino]-1,3,5-triazin-2-yl]-(2,2-dimethylpiperidin-4-yl)amino]-5-methylhexan-2-ol.

Molecular Properties

Compound Name4-[[4,6-bis[(2,2-dimethylpiperidin-4-yl)-(5-hydroxy-2-methylhexan-3-yl)amino]-1,3,5-triazin-2-yl]-(2,2-dimethylpiperidin-4-yl)amino]-5-methylhexan-2-ol
PubChem CID67898350
Molecular FormulaC45H87N9O3
Molecular Weight802.25 g/mol
Exact Mass801.69
IUPAC Name4-[[4,6-bis[(2,2-dimethylpiperidin-4-yl)-(5-hydroxy-2-methylhexan-3-yl)amino]-1,3,5-triazin-2-yl]-(2,2-dimethylpiperidin-4-yl)amino]-5-methylhexan-2-ol
SMILESCC(O)CC(C(C)C)N(c1nc(N(C2CCNC(C)(C)C2)C(CC(C)O)C(C)C)nc(N(C2CCNC(C)(C)C2)C(CC(C)O)C(C)C)n1)C1CCNC(C)(C)C1
InChIInChI=1S/C45H87N9O3/c1-28(2)37(22-31(7)55)52(34-16-19-46-43(10,11)25-34)40-49-41(53(38(29(3)4)23-32(8)56)35-17-20-47-44(12,13)26-35)51-42(50-40)54(39(30(5)6)24-33(9)57)36-18-21-48-45(14,15)27-36/h28-39,46-48,55-57H,16-27H2,1-15H3
InChIKeyYJPSUPQILVFIIM-UHFFFAOYSA-N
XLogP6.27
TPSA145.17 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500802.25
LogP ≤ 56.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 4-[[4,6-bis[(2,2-dimethylpiperidin-4-yl)-(5-hydroxy-2-methylhexan-3-yl)amino]-1,3,5-triazin-2-yl]-(2,2-dimethylpiperidin-4-yl)amino]-5-methylhexan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4,6-bis[(2,2-dimethylpiperidin-4-yl)-(5-hydroxy-2-methylhexan-3-yl)amino]-1,3,5-triazin-2-yl]-(2,2-dimethylpiperidin-4-yl)amino]-5-methylhexan-2-ol?
The IUPAC name of 4-[[4,6-bis[(2,2-dimethylpiperidin-4-yl)-(5-hydroxy-2-methylhexan-3-yl)amino]-1,3,5-triazin-2-yl]-(2,2-dimethylpiperidin-4-yl)amino]-5-methylhexan-2-ol (CID 67898350) is 4-[[4,6-bis[(2,2-dimethylpiperidin-4-yl)-(5-hydroxy-2-methylhexan-3-yl)amino]-1,3,5-triazin-2-yl]-(2,2-dimethylpiperidin-4-yl)amino]-5-methylhexan-2-ol.
What is the SMILES notation for 4-[[4,6-bis[(2,2-dimethylpiperidin-4-yl)-(5-hydroxy-2-methylhexan-3-yl)amino]-1,3,5-triazin-2-yl]-(2,2-dimethylpiperidin-4-yl)amino]-5-methylhexan-2-ol?
The canonical SMILES for 4-[[4,6-bis[(2,2-dimethylpiperidin-4-yl)-(5-hydroxy-2-methylhexan-3-yl)amino]-1,3,5-triazin-2-yl]-(2,2-dimethylpiperidin-4-yl)amino]-5-methylhexan-2-ol is CC(O)CC(C(C)C)N(c1nc(N(C2CCNC(C)(C)C2)C(CC(C)O)C(C)C)nc(N(C2CCNC(C)(C)C2)C(CC(C)O)C(C)C)n1)C1CCNC(C)(C)C1.
What is the InChIKey of 4-[[4,6-bis[(2,2-dimethylpiperidin-4-yl)-(5-hydroxy-2-methylhexan-3-yl)amino]-1,3,5-triazin-2-yl]-(2,2-dimethylpiperidin-4-yl)amino]-5-methylhexan-2-ol?
The InChIKey is YJPSUPQILVFIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H87N9O3/c1-28(2)37(22-31(7)55)52(34-16-19-46-43(10,11)25-34)40-49-41(53(38(29(3)4)23-32(8)56)35-17-20-47-44(12,13)26-35)51-42(50-40)54(39(30(5)6)24-33(9)57)36-18-21-48-45(14,15)27-36/h28-39,46-48,55-57H,16-27H2,1-15H3.
What are the key properties of 4-[[4,6-bis[(2,2-dimethylpiperidin-4-yl)-(5-hydroxy-2-methylhexan-3-yl)amino]-1,3,5-triazin-2-yl]-(2,2-dimethylpiperidin-4-yl)amino]-5-methylhexan-2-ol?
4-[[4,6-bis[(2,2-dimethylpiperidin-4-yl)-(5-hydroxy-2-methylhexan-3-yl)amino]-1,3,5-triazin-2-yl]-(2,2-dimethylpiperidin-4-yl)amino]-5-methylhexan-2-ol has a molecular weight of 802.25 g/mol, XLogP of 6.27, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,6-bis[(2,2-dimethylpiperidin-4-yl)-(5-hydroxy-2-methylhexan-3-yl)amino]-1,3,5-triazin-2-yl]-(2,2-dimethylpiperidin-4-yl)amino]-5-methylhexan-2-ol is sourced from PubChem (CID 67898350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).