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

C18H18F3N7O — CID 162668503

IUPAC2-methyl-1-[[4-(pyridin-4-ylamino)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]propan-2-ol
SMILESCC(C)(O)CNc1nc(Nc2ccncc2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIInChI=1S/C18H18F3N7O/c1-17(2,29)10-23-15-26-14(12-4-3-5-13(25-12)18(19,20)21)27-16(28-15)24-11-6-8-22-9-7-11/h3-9,29H,10H2,1-2H3,(H2,22,23,24,26,27,28)
InChIKeySQIIQDTYKKYOHS-UHFFFAOYSA-N
MW405.38 g/mol
LogP3.27
Rot. Bonds6

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

2-methyl-1-[[4-(pyridin-4-ylamino)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]propan-2-ol (PubChem CID 162668503) has the molecular formula C18H18F3N7O and a molecular weight of 405.38 g/mol. Its IUPAC name is 2-methyl-1-[[4-(pyridin-4-ylamino)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]propan-2-ol.

Molecular Properties

Compound Name2-methyl-1-[[4-(pyridin-4-ylamino)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]propan-2-ol
PubChem CID162668503
Molecular FormulaC18H18F3N7O
Molecular Weight405.38 g/mol
Exact Mass405.15
IUPAC Name2-methyl-1-[[4-(pyridin-4-ylamino)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]propan-2-ol
SMILESCC(C)(O)CNc1nc(Nc2ccncc2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIInChI=1S/C18H18F3N7O/c1-17(2,29)10-23-15-26-14(12-4-3-5-13(25-12)18(19,20)21)27-16(28-15)24-11-6-8-22-9-7-11/h3-9,29H,10H2,1-2H3,(H2,22,23,24,26,27,28)
InChIKeySQIIQDTYKKYOHS-UHFFFAOYSA-N
XLogP3.27
TPSA108.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-(pyridin-4-ylamino)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]propan-2-ol?
The IUPAC name of 2-methyl-1-[[4-(pyridin-4-ylamino)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]propan-2-ol (CID 162668503) is 2-methyl-1-[[4-(pyridin-4-ylamino)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]propan-2-ol.
What is the SMILES notation for 2-methyl-1-[[4-(pyridin-4-ylamino)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]propan-2-ol?
The canonical SMILES for 2-methyl-1-[[4-(pyridin-4-ylamino)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]propan-2-ol is CC(C)(O)CNc1nc(Nc2ccncc2)nc(-c2cccc(C(F)(F)F)n2)n1.
What is the InChIKey of 2-methyl-1-[[4-(pyridin-4-ylamino)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]propan-2-ol?
The InChIKey is SQIIQDTYKKYOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N7O/c1-17(2,29)10-23-15-26-14(12-4-3-5-13(25-12)18(19,20)21)27-16(28-15)24-11-6-8-22-9-7-11/h3-9,29H,10H2,1-2H3,(H2,22,23,24,26,27,28).
What are the key properties of 2-methyl-1-[[4-(pyridin-4-ylamino)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]propan-2-ol?
2-methyl-1-[[4-(pyridin-4-ylamino)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]propan-2-ol has a molecular weight of 405.38 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-(pyridin-4-ylamino)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]propan-2-ol is sourced from PubChem (CID 162668503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).