1,1,1,3,3,3-hexadeuterio-2-[dideuterio-[[4-[(2-methyl-4-pyridinyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]methyl]propan-2-ol

C19H20F3N7O — CID 129060702

IUPAC1,1,1,3,3,3-hexadeuterio-2-[dideuterio-[[4-[(2-methyl-4-pyridinyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]methyl]propan-2-ol
SMILES[2H]C([2H])([2H])C(O)(C([2H])([2H])[2H])C([2H])([2H])Nc1nc(Nc2ccnc(C)c2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIInChI=1S/C19H20F3N7O/c1-11-9-12(7-8-23-11)25-17-28-15(27-16(29-17)24-10-18(2,3)30)13-5-4-6-14(26-13)19(20,21)22/h4-9,30H,10H2,1-3H3,(H2,23,24,25,27,28,29)/i2D3,3D3,10D2
InChIKeyAJSDLOIUODHYCU-OKMYGNPYSA-N
MW427.46 g/mol
LogP3.58
Rot. Bonds8

About 1,1,1,3,3,3-hexadeuterio-2-[dideuterio-[[4-[(2-methyl-4-pyridinyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]methyl]propan-2-ol

1,1,1,3,3,3-hexadeuterio-2-[dideuterio-[[4-[(2-methyl-4-pyridinyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]methyl]propan-2-ol (PubChem CID 129060702) has the molecular formula C19H20F3N7O and a molecular weight of 427.46 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexadeuterio-2-[dideuterio-[[4-[(2-methyl-4-pyridinyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]methyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexadeuterio-2-[dideuterio-[[4-[(2-methyl-4-pyridinyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]methyl]propan-2-ol
PubChem CID129060702
Molecular FormulaC19H20F3N7O
Molecular Weight427.46 g/mol
Exact Mass427.22
IUPAC Name1,1,1,3,3,3-hexadeuterio-2-[dideuterio-[[4-[(2-methyl-4-pyridinyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]methyl]propan-2-ol
SMILES[2H]C([2H])([2H])C(O)(C([2H])([2H])[2H])C([2H])([2H])Nc1nc(Nc2ccnc(C)c2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIInChI=1S/C19H20F3N7O/c1-11-9-12(7-8-23-11)25-17-28-15(27-16(29-17)24-10-18(2,3)30)13-5-4-6-14(26-13)19(20,21)22/h4-9,30H,10H2,1-3H3,(H2,23,24,25,27,28,29)/i2D3,3D3,10D2
InChIKeyAJSDLOIUODHYCU-OKMYGNPYSA-N
XLogP3.58
TPSA108.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1,1,1,3,3,3-hexadeuterio-2-[dideuterio-[[4-[(2-methyl-4-pyridinyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]methyl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexadeuterio-2-[dideuterio-[[4-[(2-methyl-4-pyridinyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]methyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexadeuterio-2-[dideuterio-[[4-[(2-methyl-4-pyridinyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]methyl]propan-2-ol (CID 129060702) is 1,1,1,3,3,3-hexadeuterio-2-[dideuterio-[[4-[(2-methyl-4-pyridinyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]methyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexadeuterio-2-[dideuterio-[[4-[(2-methyl-4-pyridinyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]methyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexadeuterio-2-[dideuterio-[[4-[(2-methyl-4-pyridinyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]methyl]propan-2-ol is [2H]C([2H])([2H])C(O)(C([2H])([2H])[2H])C([2H])([2H])Nc1nc(Nc2ccnc(C)c2)nc(-c2cccc(C(F)(F)F)n2)n1.
What is the InChIKey of 1,1,1,3,3,3-hexadeuterio-2-[dideuterio-[[4-[(2-methyl-4-pyridinyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]methyl]propan-2-ol?
The InChIKey is AJSDLOIUODHYCU-OKMYGNPYSA-N. The full InChI is InChI=1S/C19H20F3N7O/c1-11-9-12(7-8-23-11)25-17-28-15(27-16(29-17)24-10-18(2,3)30)13-5-4-6-14(26-13)19(20,21)22/h4-9,30H,10H2,1-3H3,(H2,23,24,25,27,28,29)/i2D3,3D3,10D2.
What are the key properties of 1,1,1,3,3,3-hexadeuterio-2-[dideuterio-[[4-[(2-methyl-4-pyridinyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]methyl]propan-2-ol?
1,1,1,3,3,3-hexadeuterio-2-[dideuterio-[[4-[(2-methyl-4-pyridinyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]methyl]propan-2-ol has a molecular weight of 427.46 g/mol, XLogP of 3.58, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexadeuterio-2-[dideuterio-[[4-[(2-methyl-4-pyridinyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]methyl]propan-2-ol is sourced from PubChem (CID 129060702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).