3-(1-azabicyclo[2.2.2]octan-3-ylamino)-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile

C19H21F3N8 — CID 164611398

IUPAC3-(1-azabicyclo[2.2.2]octan-3-ylamino)-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
SMILESCNc1nc(Nc2cnc(C#N)c(NC3CN4CCC3CC4)c2)ncc1C(F)(F)F
InChIInChI=1S/C19H21F3N8/c1-24-17-13(19(20,21)22)9-26-18(29-17)27-12-6-14(15(7-23)25-8-12)28-16-10-30-4-2-11(16)3-5-30/h6,8-9,11,16,28H,2-5,10H2,1H3,(H2,24,26,27,29)
InChIKeyRCWDXZYPPRQDAZ-UHFFFAOYSA-N
MW418.43 g/mol
LogP3.05
Rot. Bonds5

About 3-(1-azabicyclo[2.2.2]octan-3-ylamino)-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile

3-(1-azabicyclo[2.2.2]octan-3-ylamino)-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile (PubChem CID 164611398) has the molecular formula C19H21F3N8 and a molecular weight of 418.43 g/mol. Its IUPAC name is 3-(1-azabicyclo[2.2.2]octan-3-ylamino)-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-(1-azabicyclo[2.2.2]octan-3-ylamino)-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
PubChem CID164611398
Molecular FormulaC19H21F3N8
Molecular Weight418.43 g/mol
Exact Mass418.18
IUPAC Name3-(1-azabicyclo[2.2.2]octan-3-ylamino)-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
SMILESCNc1nc(Nc2cnc(C#N)c(NC3CN4CCC3CC4)c2)ncc1C(F)(F)F
InChIInChI=1S/C19H21F3N8/c1-24-17-13(19(20,21)22)9-26-18(29-17)27-12-6-14(15(7-23)25-8-12)28-16-10-30-4-2-11(16)3-5-30/h6,8-9,11,16,28H,2-5,10H2,1H3,(H2,24,26,27,29)
InChIKeyRCWDXZYPPRQDAZ-UHFFFAOYSA-N
XLogP3.05
TPSA101.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(1-azabicyclo[2.2.2]octan-3-ylamino)-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
The IUPAC name of 3-(1-azabicyclo[2.2.2]octan-3-ylamino)-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile (CID 164611398) is 3-(1-azabicyclo[2.2.2]octan-3-ylamino)-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile.
What is the SMILES notation for 3-(1-azabicyclo[2.2.2]octan-3-ylamino)-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
The canonical SMILES for 3-(1-azabicyclo[2.2.2]octan-3-ylamino)-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile is CNc1nc(Nc2cnc(C#N)c(NC3CN4CCC3CC4)c2)ncc1C(F)(F)F.
What is the InChIKey of 3-(1-azabicyclo[2.2.2]octan-3-ylamino)-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
The InChIKey is RCWDXZYPPRQDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N8/c1-24-17-13(19(20,21)22)9-26-18(29-17)27-12-6-14(15(7-23)25-8-12)28-16-10-30-4-2-11(16)3-5-30/h6,8-9,11,16,28H,2-5,10H2,1H3,(H2,24,26,27,29).
What are the key properties of 3-(1-azabicyclo[2.2.2]octan-3-ylamino)-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
3-(1-azabicyclo[2.2.2]octan-3-ylamino)-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile has a molecular weight of 418.43 g/mol, XLogP of 3.05, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-azabicyclo[2.2.2]octan-3-ylamino)-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 164611398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).