3-(2-aminoethoxy)-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile

C14H14F3N7O — CID 151182063

IUPAC3-(2-aminoethoxy)-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
SMILESCNc1nc(Nc2cnc(C#N)c(OCCN)c2)ncc1C(F)(F)F
InChIInChI=1S/C14H14F3N7O/c1-20-12-9(14(15,16)17)7-22-13(24-12)23-8-4-11(25-3-2-18)10(5-19)21-6-8/h4,6-7H,2-3,18H2,1H3,(H2,20,22,23,24)
InChIKeyNEMYUULNSSQWDS-UHFFFAOYSA-N
MW353.31 g/mol
LogP1.88
Rot. Bonds6

About 3-(2-aminoethoxy)-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile

3-(2-aminoethoxy)-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile (PubChem CID 151182063) has the molecular formula C14H14F3N7O and a molecular weight of 353.31 g/mol. Its IUPAC name is 3-(2-aminoethoxy)-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-(2-aminoethoxy)-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
PubChem CID151182063
Molecular FormulaC14H14F3N7O
Molecular Weight353.31 g/mol
Exact Mass353.12
IUPAC Name3-(2-aminoethoxy)-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
SMILESCNc1nc(Nc2cnc(C#N)c(OCCN)c2)ncc1C(F)(F)F
InChIInChI=1S/C14H14F3N7O/c1-20-12-9(14(15,16)17)7-22-13(24-12)23-8-4-11(25-3-2-18)10(5-19)21-6-8/h4,6-7H,2-3,18H2,1H3,(H2,20,22,23,24)
InChIKeyNEMYUULNSSQWDS-UHFFFAOYSA-N
XLogP1.88
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.31
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethoxy)-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
The IUPAC name of 3-(2-aminoethoxy)-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile (CID 151182063) is 3-(2-aminoethoxy)-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile.
What is the SMILES notation for 3-(2-aminoethoxy)-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
The canonical SMILES for 3-(2-aminoethoxy)-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile is CNc1nc(Nc2cnc(C#N)c(OCCN)c2)ncc1C(F)(F)F.
What is the InChIKey of 3-(2-aminoethoxy)-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
The InChIKey is NEMYUULNSSQWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N7O/c1-20-12-9(14(15,16)17)7-22-13(24-12)23-8-4-11(25-3-2-18)10(5-19)21-6-8/h4,6-7H,2-3,18H2,1H3,(H2,20,22,23,24).
What are the key properties of 3-(2-aminoethoxy)-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
3-(2-aminoethoxy)-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile has a molecular weight of 353.31 g/mol, XLogP of 1.88, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethoxy)-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 151182063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).