4-N-(2-adamantyl)-2-N-(1-cyclopropylethyl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine

C24H29F3N6 — CID 123185503

IUPAC4-N-(2-adamantyl)-2-N-(1-cyclopropylethyl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine
SMILESCC(Nc1nc(NC2C3CC4CC(C3)CC2C4)nc(-c2cccc(C(F)(F)F)n2)n1)C1CC1
InChIInChI=1S/C24H29F3N6/c1-12(15-5-6-15)28-22-31-21(18-3-2-4-19(29-18)24(25,26)27)32-23(33-22)30-20-16-8-13-7-14(10-16)11-17(20)9-13/h2-4,12-17,20H,5-11H2,1H3,(H2,28,30,31,32,33)
InChIKeyIQUHQOIQGCZYCW-UHFFFAOYSA-N
MW458.53 g/mol
LogP5.40
Rot. Bonds6

About 4-N-(2-adamantyl)-2-N-(1-cyclopropylethyl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine

4-N-(2-adamantyl)-2-N-(1-cyclopropylethyl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine (PubChem CID 123185503) has the molecular formula C24H29F3N6 and a molecular weight of 458.53 g/mol. Its IUPAC name is 4-N-(2-adamantyl)-2-N-(1-cyclopropylethyl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2-adamantyl)-2-N-(1-cyclopropylethyl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine
PubChem CID123185503
Molecular FormulaC24H29F3N6
Molecular Weight458.53 g/mol
Exact Mass458.24
IUPAC Name4-N-(2-adamantyl)-2-N-(1-cyclopropylethyl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine
SMILESCC(Nc1nc(NC2C3CC4CC(C3)CC2C4)nc(-c2cccc(C(F)(F)F)n2)n1)C1CC1
InChIInChI=1S/C24H29F3N6/c1-12(15-5-6-15)28-22-31-21(18-3-2-4-19(29-18)24(25,26)27)32-23(33-22)30-20-16-8-13-7-14(10-16)11-17(20)9-13/h2-4,12-17,20H,5-11H2,1H3,(H2,28,30,31,32,33)
InChIKeyIQUHQOIQGCZYCW-UHFFFAOYSA-N
XLogP5.40
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.53
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2-adamantyl)-2-N-(1-cyclopropylethyl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-(2-adamantyl)-2-N-(1-cyclopropylethyl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine (CID 123185503) is 4-N-(2-adamantyl)-2-N-(1-cyclopropylethyl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-(2-adamantyl)-2-N-(1-cyclopropylethyl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-(2-adamantyl)-2-N-(1-cyclopropylethyl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine is CC(Nc1nc(NC2C3CC4CC(C3)CC2C4)nc(-c2cccc(C(F)(F)F)n2)n1)C1CC1.
What is the InChIKey of 4-N-(2-adamantyl)-2-N-(1-cyclopropylethyl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is IQUHQOIQGCZYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N6/c1-12(15-5-6-15)28-22-31-21(18-3-2-4-19(29-18)24(25,26)27)32-23(33-22)30-20-16-8-13-7-14(10-16)11-17(20)9-13/h2-4,12-17,20H,5-11H2,1H3,(H2,28,30,31,32,33).
What are the key properties of 4-N-(2-adamantyl)-2-N-(1-cyclopropylethyl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine?
4-N-(2-adamantyl)-2-N-(1-cyclopropylethyl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 458.53 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-adamantyl)-2-N-(1-cyclopropylethyl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 123185503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).