4-[3-[[4-(dimethylamino)pyrimidin-2-yl]-methylamino]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C19H21F3N6 — CID 171999500

IUPAC4-[3-[[4-(dimethylamino)pyrimidin-2-yl]-methylamino]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCN(C)c1ccnc(N(C)C2CCN(c3ccc(C#N)c(C(F)(F)F)c3)C2)n1
InChIInChI=1S/C19H21F3N6/c1-26(2)17-6-8-24-18(25-17)27(3)15-7-9-28(12-15)14-5-4-13(11-23)16(10-14)19(20,21)22/h4-6,8,10,15H,7,9,12H2,1-3H3
InChIKeyDNYQXCJNJPURFG-UHFFFAOYSA-N
MW390.41 g/mol
LogP3.15
Rot. Bonds4

About 4-[3-[[4-(dimethylamino)pyrimidin-2-yl]-methylamino]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-[[4-(dimethylamino)pyrimidin-2-yl]-methylamino]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 171999500) has the molecular formula C19H21F3N6 and a molecular weight of 390.41 g/mol. Its IUPAC name is 4-[3-[[4-(dimethylamino)pyrimidin-2-yl]-methylamino]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3-[[4-(dimethylamino)pyrimidin-2-yl]-methylamino]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID171999500
Molecular FormulaC19H21F3N6
Molecular Weight390.41 g/mol
Exact Mass390.18
IUPAC Name4-[3-[[4-(dimethylamino)pyrimidin-2-yl]-methylamino]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCN(C)c1ccnc(N(C)C2CCN(c3ccc(C#N)c(C(F)(F)F)c3)C2)n1
InChIInChI=1S/C19H21F3N6/c1-26(2)17-6-8-24-18(25-17)27(3)15-7-9-28(12-15)14-5-4-13(11-23)16(10-14)19(20,21)22/h4-6,8,10,15H,7,9,12H2,1-3H3
InChIKeyDNYQXCJNJPURFG-UHFFFAOYSA-N
XLogP3.15
TPSA59.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-[methyl-(6-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 171996899
2-bromo-4-[3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]benzonitrile
CID 172902260
4-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 171334575
4-[3-[(2-cyclopropylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 172902660
2-bromo-4-[3-[methyl(pyrimidin-4-yl)amino]pyrrolidin-1-yl]benzonitrile
CID 172881469
4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile
CID 43320619
4-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]pyrrolidin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 172902269
4-bromo-2-[3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile
CID 171996152
2-N,4-N,4-N-trimethyl-2-N-[1-[2-(trifluoromethyl)imidazo[1,2-a]pyrazin-8-yl]pyrrolidin-3-yl]pyrimidine-2,4-diamine
CID 171998000
4-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 138991932
4-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 133396140
2-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]pyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile
CID 172904596

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-(dimethylamino)pyrimidin-2-yl]-methylamino]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3-[[4-(dimethylamino)pyrimidin-2-yl]-methylamino]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 171999500) is 4-[3-[[4-(dimethylamino)pyrimidin-2-yl]-methylamino]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3-[[4-(dimethylamino)pyrimidin-2-yl]-methylamino]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3-[[4-(dimethylamino)pyrimidin-2-yl]-methylamino]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CN(C)c1ccnc(N(C)C2CCN(c3ccc(C#N)c(C(F)(F)F)c3)C2)n1.
What is the InChIKey of 4-[3-[[4-(dimethylamino)pyrimidin-2-yl]-methylamino]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is DNYQXCJNJPURFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N6/c1-26(2)17-6-8-24-18(25-17)27(3)15-7-9-28(12-15)14-5-4-13(11-23)16(10-14)19(20,21)22/h4-6,8,10,15H,7,9,12H2,1-3H3.
What are the key properties of 4-[3-[[4-(dimethylamino)pyrimidin-2-yl]-methylamino]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[3-[[4-(dimethylamino)pyrimidin-2-yl]-methylamino]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 390.41 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4-(dimethylamino)pyrimidin-2-yl]-methylamino]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171999500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).