4-amino-6-(3,4-dihydro-2H-quinolin-1-yl)pyrimidine-5-carbonitrile;6-(3,4-dihydro-2H-quinolin-1-yl)pyrimidin-4-amine;6-(3,4-dihydro-2H-quinolin-1-yl)-5-(trifluoromethylsulfonyl)pyrimidin-4-amine

C41H40F3N13O2S — CID 158033009

IUPAC4-amino-6-(3,4-dihydro-2H-quinolin-1-yl)pyrimidine-5-carbonitrile;6-(3,4-dihydro-2H-quinolin-1-yl)pyrimidin-4-amine;6-(3,4-dihydro-2H-quinolin-1-yl)-5-(trifluoromethylsulfonyl)pyrimidin-4-amine
SMILESN#Cc1c(N)ncnc1N1CCCc2ccccc21.Nc1cc(N2CCCc3ccccc32)ncn1.Nc1ncnc(N2CCCc3ccccc32)c1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H13F3N4O2S.C14H13N5.C13H14N4/c15-14(16,17)24(22,23)11-12(18)19-8-20-13(11)21-7-3-5-9-4-1-2-6-10(9)21;15-8-11-13(16)17-9-18-14(11)19-7-3-5-10-4-1-2-6-12(10)19;14-12-8-13(16-9-15-12)17-7-3-5-10-4-1-2-6-11(10)17/h1-2,4,6,8H,3,5,7H2,(H2,18,19,20);1-2,4,6,9H,3,5,7H2,(H2,16,17,18);1-2,4,6,8-9H,3,5,7H2,(H2,14,15,16)
InChIKeyFHKHMSRUUZUTLA-UHFFFAOYSA-N
MW835.92 g/mol
LogP6.59
Rot. Bonds4

About 4-amino-6-(3,4-dihydro-2H-quinolin-1-yl)pyrimidine-5-carbonitrile;6-(3,4-dihydro-2H-quinolin-1-yl)pyrimidin-4-amine;6-(3,4-dihydro-2H-quinolin-1-yl)-5-(trifluoromethylsulfonyl)pyrimidin-4-amine

4-amino-6-(3,4-dihydro-2H-quinolin-1-yl)pyrimidine-5-carbonitrile;6-(3,4-dihydro-2H-quinolin-1-yl)pyrimidin-4-amine;6-(3,4-dihydro-2H-quinolin-1-yl)-5-(trifluoromethylsulfonyl)pyrimidin-4-amine (PubChem CID 158033009) has the molecular formula C41H40F3N13O2S and a molecular weight of 835.92 g/mol. Its IUPAC name is 4-amino-6-(3,4-dihydro-2H-quinolin-1-yl)pyrimidine-5-carbonitrile;6-(3,4-dihydro-2H-quinolin-1-yl)pyrimidin-4-amine;6-(3,4-dihydro-2H-quinolin-1-yl)-5-(trifluoromethylsulfonyl)pyrimidin-4-amine.

Molecular Properties

Compound Name4-amino-6-(3,4-dihydro-2H-quinolin-1-yl)pyrimidine-5-carbonitrile;6-(3,4-dihydro-2H-quinolin-1-yl)pyrimidin-4-amine;6-(3,4-dihydro-2H-quinolin-1-yl)-5-(trifluoromethylsulfonyl)pyrimidin-4-amine
PubChem CID158033009
Molecular FormulaC41H40F3N13O2S
Molecular Weight835.92 g/mol
Exact Mass835.31
IUPAC Name4-amino-6-(3,4-dihydro-2H-quinolin-1-yl)pyrimidine-5-carbonitrile;6-(3,4-dihydro-2H-quinolin-1-yl)pyrimidin-4-amine;6-(3,4-dihydro-2H-quinolin-1-yl)-5-(trifluoromethylsulfonyl)pyrimidin-4-amine
SMILESN#Cc1c(N)ncnc1N1CCCc2ccccc21.Nc1cc(N2CCCc3ccccc32)ncn1.Nc1ncnc(N2CCCc3ccccc32)c1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H13F3N4O2S.C14H13N5.C13H14N4/c15-14(16,17)24(22,23)11-12(18)19-8-20-13(11)21-7-3-5-9-4-1-2-6-10(9)21;15-8-11-13(16)17-9-18-14(11)19-7-3-5-10-4-1-2-6-12(10)19;14-12-8-13(16-9-15-12)17-7-3-5-10-4-1-2-6-11(10)17/h1-2,4,6,8H,3,5,7H2,(H2,18,19,20);1-2,4,6,9H,3,5,7H2,(H2,16,17,18);1-2,4,6,8-9H,3,5,7H2,(H2,14,15,16)
InChIKeyFHKHMSRUUZUTLA-UHFFFAOYSA-N
XLogP6.59
TPSA223.05 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500835.92
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 4-amino-6-(3,4-dihydro-2H-quinolin-1-yl)pyrimidine-5-carbonitrile;6-(3,4-dihydro-2H-quinolin-1-yl)pyrimidin-4-amine;6-(3,4-dihydro-2H-quinolin-1-yl)-5-(trifluoromethylsulfonyl)pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(3,4-dihydro-2H-quinolin-1-yl)pyrimidine-5-carbonitrile;6-(3,4-dihydro-2H-quinolin-1-yl)pyrimidin-4-amine;6-(3,4-dihydro-2H-quinolin-1-yl)-5-(trifluoromethylsulfonyl)pyrimidin-4-amine?
The IUPAC name of 4-amino-6-(3,4-dihydro-2H-quinolin-1-yl)pyrimidine-5-carbonitrile;6-(3,4-dihydro-2H-quinolin-1-yl)pyrimidin-4-amine;6-(3,4-dihydro-2H-quinolin-1-yl)-5-(trifluoromethylsulfonyl)pyrimidin-4-amine (CID 158033009) is 4-amino-6-(3,4-dihydro-2H-quinolin-1-yl)pyrimidine-5-carbonitrile;6-(3,4-dihydro-2H-quinolin-1-yl)pyrimidin-4-amine;6-(3,4-dihydro-2H-quinolin-1-yl)-5-(trifluoromethylsulfonyl)pyrimidin-4-amine.
What is the SMILES notation for 4-amino-6-(3,4-dihydro-2H-quinolin-1-yl)pyrimidine-5-carbonitrile;6-(3,4-dihydro-2H-quinolin-1-yl)pyrimidin-4-amine;6-(3,4-dihydro-2H-quinolin-1-yl)-5-(trifluoromethylsulfonyl)pyrimidin-4-amine?
The canonical SMILES for 4-amino-6-(3,4-dihydro-2H-quinolin-1-yl)pyrimidine-5-carbonitrile;6-(3,4-dihydro-2H-quinolin-1-yl)pyrimidin-4-amine;6-(3,4-dihydro-2H-quinolin-1-yl)-5-(trifluoromethylsulfonyl)pyrimidin-4-amine is N#Cc1c(N)ncnc1N1CCCc2ccccc21.Nc1cc(N2CCCc3ccccc32)ncn1.Nc1ncnc(N2CCCc3ccccc32)c1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 4-amino-6-(3,4-dihydro-2H-quinolin-1-yl)pyrimidine-5-carbonitrile;6-(3,4-dihydro-2H-quinolin-1-yl)pyrimidin-4-amine;6-(3,4-dihydro-2H-quinolin-1-yl)-5-(trifluoromethylsulfonyl)pyrimidin-4-amine?
The InChIKey is FHKHMSRUUZUTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O2S.C14H13N5.C13H14N4/c15-14(16,17)24(22,23)11-12(18)19-8-20-13(11)21-7-3-5-9-4-1-2-6-10(9)21;15-8-11-13(16)17-9-18-14(11)19-7-3-5-10-4-1-2-6-12(10)19;14-12-8-13(16-9-15-12)17-7-3-5-10-4-1-2-6-11(10)17/h1-2,4,6,8H,3,5,7H2,(H2,18,19,20);1-2,4,6,9H,3,5,7H2,(H2,16,17,18);1-2,4,6,8-9H,3,5,7H2,(H2,14,15,16).
What are the key properties of 4-amino-6-(3,4-dihydro-2H-quinolin-1-yl)pyrimidine-5-carbonitrile;6-(3,4-dihydro-2H-quinolin-1-yl)pyrimidin-4-amine;6-(3,4-dihydro-2H-quinolin-1-yl)-5-(trifluoromethylsulfonyl)pyrimidin-4-amine?
4-amino-6-(3,4-dihydro-2H-quinolin-1-yl)pyrimidine-5-carbonitrile;6-(3,4-dihydro-2H-quinolin-1-yl)pyrimidin-4-amine;6-(3,4-dihydro-2H-quinolin-1-yl)-5-(trifluoromethylsulfonyl)pyrimidin-4-amine has a molecular weight of 835.92 g/mol, XLogP of 6.59, 4 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(3,4-dihydro-2H-quinolin-1-yl)pyrimidine-5-carbonitrile;6-(3,4-dihydro-2H-quinolin-1-yl)pyrimidin-4-amine;6-(3,4-dihydro-2H-quinolin-1-yl)-5-(trifluoromethylsulfonyl)pyrimidin-4-amine is sourced from PubChem (CID 158033009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).