N,N-dimethyl-4-[[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]quinolin-2-amine

C18H16F3N7 — CID 133327950

IUPACN,N-dimethyl-4-[[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]quinolin-2-amine
SMILESCN(C)c1cc(CNc2cc(C(F)(F)F)nc3ncnn23)c2ccccc2n1
InChIInChI=1S/C18H16F3N7/c1-27(2)16-7-11(12-5-3-4-6-13(12)25-16)9-22-15-8-14(18(19,20)21)26-17-23-10-24-28(15)17/h3-8,10,22H,9H2,1-2H3
InChIKeyMFRYEBRKGNXNAI-UHFFFAOYSA-N
MW387.37 g/mol
LogP3.37
Rot. Bonds4

About N,N-dimethyl-4-[[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]quinolin-2-amine

N,N-dimethyl-4-[[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]quinolin-2-amine (PubChem CID 133327950) has the molecular formula C18H16F3N7 and a molecular weight of 387.37 g/mol. Its IUPAC name is N,N-dimethyl-4-[[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]quinolin-2-amine.

Molecular Properties

Compound NameN,N-dimethyl-4-[[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]quinolin-2-amine
PubChem CID133327950
Molecular FormulaC18H16F3N7
Molecular Weight387.37 g/mol
Exact Mass387.14
IUPAC NameN,N-dimethyl-4-[[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]quinolin-2-amine
SMILESCN(C)c1cc(CNc2cc(C(F)(F)F)nc3ncnn23)c2ccccc2n1
InChIInChI=1S/C18H16F3N7/c1-27(2)16-7-11(12-5-3-4-6-13(12)25-16)9-22-15-8-14(18(19,20)21)26-17-23-10-24-28(15)17/h3-8,10,22H,9H2,1-2H3
InChIKeyMFRYEBRKGNXNAI-UHFFFAOYSA-N
XLogP3.37
TPSA71.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]quinolin-2-amine?
The IUPAC name of N,N-dimethyl-4-[[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]quinolin-2-amine (CID 133327950) is N,N-dimethyl-4-[[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]quinolin-2-amine.
What is the SMILES notation for N,N-dimethyl-4-[[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]quinolin-2-amine?
The canonical SMILES for N,N-dimethyl-4-[[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]quinolin-2-amine is CN(C)c1cc(CNc2cc(C(F)(F)F)nc3ncnn23)c2ccccc2n1.
What is the InChIKey of N,N-dimethyl-4-[[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]quinolin-2-amine?
The InChIKey is MFRYEBRKGNXNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N7/c1-27(2)16-7-11(12-5-3-4-6-13(12)25-16)9-22-15-8-14(18(19,20)21)26-17-23-10-24-28(15)17/h3-8,10,22H,9H2,1-2H3.
What are the key properties of N,N-dimethyl-4-[[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]quinolin-2-amine?
N,N-dimethyl-4-[[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]quinolin-2-amine has a molecular weight of 387.37 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]quinolin-2-amine is sourced from PubChem (CID 133327950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).