4-[[4-(2,2-dimethylpropylamino)-6-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,5-triazin-2-yl]amino]pyridine-2-carbonitrile

C19H18F3N9 — CID 122663732

IUPAC4-[[4-(2,2-dimethylpropylamino)-6-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,5-triazin-2-yl]amino]pyridine-2-carbonitrile
SMILESCC(C)(C)CNc1nc(Nc2ccnc(C#N)c2)nc(-c2nccc(C(F)(F)F)n2)n1
InChIInChI=1S/C19H18F3N9/c1-18(2,3)10-26-16-29-15(14-25-7-5-13(28-14)19(20,21)22)30-17(31-16)27-11-4-6-24-12(8-11)9-23/h4-8H,10H2,1-3H3,(H2,24,26,27,29,30,31)
InChIKeyDYBHOIRBVVGMNG-UHFFFAOYSA-N
MW429.41 g/mol
LogP3.82
Rot. Bonds5

About 4-[[4-(2,2-dimethylpropylamino)-6-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,5-triazin-2-yl]amino]pyridine-2-carbonitrile

4-[[4-(2,2-dimethylpropylamino)-6-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,5-triazin-2-yl]amino]pyridine-2-carbonitrile (PubChem CID 122663732) has the molecular formula C19H18F3N9 and a molecular weight of 429.41 g/mol. Its IUPAC name is 4-[[4-(2,2-dimethylpropylamino)-6-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,5-triazin-2-yl]amino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[[4-(2,2-dimethylpropylamino)-6-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,5-triazin-2-yl]amino]pyridine-2-carbonitrile
PubChem CID122663732
Molecular FormulaC19H18F3N9
Molecular Weight429.41 g/mol
Exact Mass429.16
IUPAC Name4-[[4-(2,2-dimethylpropylamino)-6-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,5-triazin-2-yl]amino]pyridine-2-carbonitrile
SMILESCC(C)(C)CNc1nc(Nc2ccnc(C#N)c2)nc(-c2nccc(C(F)(F)F)n2)n1
InChIInChI=1S/C19H18F3N9/c1-18(2,3)10-26-16-29-15(14-25-7-5-13(28-14)19(20,21)22)30-17(31-16)27-11-4-6-24-12(8-11)9-23/h4-8H,10H2,1-3H3,(H2,24,26,27,29,30,31)
InChIKeyDYBHOIRBVVGMNG-UHFFFAOYSA-N
XLogP3.82
TPSA125.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.41
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,2-dimethylpropylamino)-6-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,5-triazin-2-yl]amino]pyridine-2-carbonitrile?
The IUPAC name of 4-[[4-(2,2-dimethylpropylamino)-6-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,5-triazin-2-yl]amino]pyridine-2-carbonitrile (CID 122663732) is 4-[[4-(2,2-dimethylpropylamino)-6-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,5-triazin-2-yl]amino]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[[4-(2,2-dimethylpropylamino)-6-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,5-triazin-2-yl]amino]pyridine-2-carbonitrile?
The canonical SMILES for 4-[[4-(2,2-dimethylpropylamino)-6-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,5-triazin-2-yl]amino]pyridine-2-carbonitrile is CC(C)(C)CNc1nc(Nc2ccnc(C#N)c2)nc(-c2nccc(C(F)(F)F)n2)n1.
What is the InChIKey of 4-[[4-(2,2-dimethylpropylamino)-6-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,5-triazin-2-yl]amino]pyridine-2-carbonitrile?
The InChIKey is DYBHOIRBVVGMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N9/c1-18(2,3)10-26-16-29-15(14-25-7-5-13(28-14)19(20,21)22)30-17(31-16)27-11-4-6-24-12(8-11)9-23/h4-8H,10H2,1-3H3,(H2,24,26,27,29,30,31).
What are the key properties of 4-[[4-(2,2-dimethylpropylamino)-6-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,5-triazin-2-yl]amino]pyridine-2-carbonitrile?
4-[[4-(2,2-dimethylpropylamino)-6-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,5-triazin-2-yl]amino]pyridine-2-carbonitrile has a molecular weight of 429.41 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,2-dimethylpropylamino)-6-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,5-triazin-2-yl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 122663732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).