5-[6-morpholin-4-yl-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine

C19H21F3N6O2 — CID 132597755

IUPAC5-[6-morpholin-4-yl-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine
SMILESNc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3C[C@H]4C[C@@H]3CO4)n2)cn1
InChIInChI=1S/C19H21F3N6O2/c20-19(21,22)14-6-16(23)24-8-13(14)15-7-17(27-1-3-29-4-2-27)26-18(25-15)28-9-12-5-11(28)10-30-12/h6-8,11-12H,1-5,9-10H2,(H2,23,24)/t11-,12-/m1/s1
InChIKeyRSELPAYZLOWHNM-VXGBXAGGSA-N
MW422.41 g/mol
LogP1.95
Rot. Bonds3

About 5-[6-morpholin-4-yl-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine

5-[6-morpholin-4-yl-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine (PubChem CID 132597755) has the molecular formula C19H21F3N6O2 and a molecular weight of 422.41 g/mol. Its IUPAC name is 5-[6-morpholin-4-yl-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-[6-morpholin-4-yl-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine
PubChem CID132597755
Molecular FormulaC19H21F3N6O2
Molecular Weight422.41 g/mol
Exact Mass422.17
IUPAC Name5-[6-morpholin-4-yl-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine
SMILESNc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3C[C@H]4C[C@@H]3CO4)n2)cn1
InChIInChI=1S/C19H21F3N6O2/c20-19(21,22)14-6-16(23)24-8-13(14)15-7-17(27-1-3-29-4-2-27)26-18(25-15)28-9-12-5-11(28)10-30-12/h6-8,11-12H,1-5,9-10H2,(H2,23,24)/t11-,12-/m1/s1
InChIKeyRSELPAYZLOWHNM-VXGBXAGGSA-N
XLogP1.95
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[6-morpholin-4-yl-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 5-[6-morpholin-4-yl-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine (CID 132597755) is 5-[6-morpholin-4-yl-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 5-[6-morpholin-4-yl-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 5-[6-morpholin-4-yl-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine is Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3C[C@H]4C[C@@H]3CO4)n2)cn1.
What is the InChIKey of 5-[6-morpholin-4-yl-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine?
The InChIKey is RSELPAYZLOWHNM-VXGBXAGGSA-N. The full InChI is InChI=1S/C19H21F3N6O2/c20-19(21,22)14-6-16(23)24-8-13(14)15-7-17(27-1-3-29-4-2-27)26-18(25-15)28-9-12-5-11(28)10-30-12/h6-8,11-12H,1-5,9-10H2,(H2,23,24)/t11-,12-/m1/s1.
What are the key properties of 5-[6-morpholin-4-yl-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine?
5-[6-morpholin-4-yl-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine has a molecular weight of 422.41 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-morpholin-4-yl-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 132597755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).