6-(3,4-dihydro-2H-quinolin-1-yl)-5-(trifluoromethylsulfonyl)pyrimidin-4-amine;6-pyrrolidin-1-ylpyrimidin-4-amine

C22H25F3N8O2S — CID 144708830

IUPAC6-(3,4-dihydro-2H-quinolin-1-yl)-5-(trifluoromethylsulfonyl)pyrimidin-4-amine;6-pyrrolidin-1-ylpyrimidin-4-amine
SMILESNc1cc(N2CCCC2)ncn1.Nc1ncnc(N2CCCc3ccccc32)c1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H13F3N4O2S.C8H12N4/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;9-7-5-8(11-6-10-7)12-3-1-2-4-12/h1-2,4,6,8H,3,5,7H2,(H2,18,19,20);5-6H,1-4H2,(H2,9,10,11)
InChIKeyLHZVAXVCKONMFX-UHFFFAOYSA-N
MW522.56 g/mol
LogP3.10
Rot. Bonds3

About 6-(3,4-dihydro-2H-quinolin-1-yl)-5-(trifluoromethylsulfonyl)pyrimidin-4-amine;6-pyrrolidin-1-ylpyrimidin-4-amine

6-(3,4-dihydro-2H-quinolin-1-yl)-5-(trifluoromethylsulfonyl)pyrimidin-4-amine;6-pyrrolidin-1-ylpyrimidin-4-amine (PubChem CID 144708830) has the molecular formula C22H25F3N8O2S and a molecular weight of 522.56 g/mol. Its IUPAC name is 6-(3,4-dihydro-2H-quinolin-1-yl)-5-(trifluoromethylsulfonyl)pyrimidin-4-amine;6-pyrrolidin-1-ylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(3,4-dihydro-2H-quinolin-1-yl)-5-(trifluoromethylsulfonyl)pyrimidin-4-amine;6-pyrrolidin-1-ylpyrimidin-4-amine
PubChem CID144708830
Molecular FormulaC22H25F3N8O2S
Molecular Weight522.56 g/mol
Exact Mass522.18
IUPAC Name6-(3,4-dihydro-2H-quinolin-1-yl)-5-(trifluoromethylsulfonyl)pyrimidin-4-amine;6-pyrrolidin-1-ylpyrimidin-4-amine
SMILESNc1cc(N2CCCC2)ncn1.Nc1ncnc(N2CCCc3ccccc32)c1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H13F3N4O2S.C8H12N4/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;9-7-5-8(11-6-10-7)12-3-1-2-4-12/h1-2,4,6,8H,3,5,7H2,(H2,18,19,20);5-6H,1-4H2,(H2,9,10,11)
InChIKeyLHZVAXVCKONMFX-UHFFFAOYSA-N
XLogP3.10
TPSA144.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.56
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-2H-quinolin-1-yl)-5-(trifluoromethylsulfonyl)pyrimidin-4-amine;6-pyrrolidin-1-ylpyrimidin-4-amine?
The IUPAC name of 6-(3,4-dihydro-2H-quinolin-1-yl)-5-(trifluoromethylsulfonyl)pyrimidin-4-amine;6-pyrrolidin-1-ylpyrimidin-4-amine (CID 144708830) is 6-(3,4-dihydro-2H-quinolin-1-yl)-5-(trifluoromethylsulfonyl)pyrimidin-4-amine;6-pyrrolidin-1-ylpyrimidin-4-amine.
What is the SMILES notation for 6-(3,4-dihydro-2H-quinolin-1-yl)-5-(trifluoromethylsulfonyl)pyrimidin-4-amine;6-pyrrolidin-1-ylpyrimidin-4-amine?
The canonical SMILES for 6-(3,4-dihydro-2H-quinolin-1-yl)-5-(trifluoromethylsulfonyl)pyrimidin-4-amine;6-pyrrolidin-1-ylpyrimidin-4-amine is Nc1cc(N2CCCC2)ncn1.Nc1ncnc(N2CCCc3ccccc32)c1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 6-(3,4-dihydro-2H-quinolin-1-yl)-5-(trifluoromethylsulfonyl)pyrimidin-4-amine;6-pyrrolidin-1-ylpyrimidin-4-amine?
The InChIKey is LHZVAXVCKONMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O2S.C8H12N4/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;9-7-5-8(11-6-10-7)12-3-1-2-4-12/h1-2,4,6,8H,3,5,7H2,(H2,18,19,20);5-6H,1-4H2,(H2,9,10,11).
What are the key properties of 6-(3,4-dihydro-2H-quinolin-1-yl)-5-(trifluoromethylsulfonyl)pyrimidin-4-amine;6-pyrrolidin-1-ylpyrimidin-4-amine?
6-(3,4-dihydro-2H-quinolin-1-yl)-5-(trifluoromethylsulfonyl)pyrimidin-4-amine;6-pyrrolidin-1-ylpyrimidin-4-amine has a molecular weight of 522.56 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-2H-quinolin-1-yl)-5-(trifluoromethylsulfonyl)pyrimidin-4-amine;6-pyrrolidin-1-ylpyrimidin-4-amine is sourced from PubChem (CID 144708830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).