5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(trifluoromethoxy)pyridin-2-amine

C18H18F3N5O2 — CID 86304617

IUPAC5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(trifluoromethoxy)pyridin-2-amine
SMILESNc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C3CC3)n2)cc1OC(F)(F)F
InChIInChI=1S/C18H18F3N5O2/c19-18(20,21)28-14-3-10(6-23-16(14)22)13-5-15(25-17(24-13)9-1-2-9)26-7-12-4-11(26)8-27-12/h3,5-6,9,11-12H,1-2,4,7-8H2,(H2,22,23)/t11-,12-/m0/s1
InChIKeySJWQYTUGIWKENO-RYUDHWBXSA-N
MW393.37 g/mol
LogP2.87
Rot. Bonds4

About 5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(trifluoromethoxy)pyridin-2-amine

5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(trifluoromethoxy)pyridin-2-amine (PubChem CID 86304617) has the molecular formula C18H18F3N5O2 and a molecular weight of 393.37 g/mol. Its IUPAC name is 5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(trifluoromethoxy)pyridin-2-amine.

Molecular Properties

Compound Name5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(trifluoromethoxy)pyridin-2-amine
PubChem CID86304617
Molecular FormulaC18H18F3N5O2
Molecular Weight393.37 g/mol
Exact Mass393.14
IUPAC Name5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(trifluoromethoxy)pyridin-2-amine
SMILESNc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C3CC3)n2)cc1OC(F)(F)F
InChIInChI=1S/C18H18F3N5O2/c19-18(20,21)28-14-3-10(6-23-16(14)22)13-5-15(25-17(24-13)9-1-2-9)26-7-12-4-11(26)8-27-12/h3,5-6,9,11-12H,1-2,4,7-8H2,(H2,22,23)/t11-,12-/m0/s1
InChIKeySJWQYTUGIWKENO-RYUDHWBXSA-N
XLogP2.87
TPSA86.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(trifluoromethoxy)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(trifluoromethoxy)pyridin-2-amine?
The IUPAC name of 5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(trifluoromethoxy)pyridin-2-amine (CID 86304617) is 5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(trifluoromethoxy)pyridin-2-amine.
What is the SMILES notation for 5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(trifluoromethoxy)pyridin-2-amine?
The canonical SMILES for 5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(trifluoromethoxy)pyridin-2-amine is Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C3CC3)n2)cc1OC(F)(F)F.
What is the InChIKey of 5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(trifluoromethoxy)pyridin-2-amine?
The InChIKey is SJWQYTUGIWKENO-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H18F3N5O2/c19-18(20,21)28-14-3-10(6-23-16(14)22)13-5-15(25-17(24-13)9-1-2-9)26-7-12-4-11(26)8-27-12/h3,5-6,9,11-12H,1-2,4,7-8H2,(H2,22,23)/t11-,12-/m0/s1.
What are the key properties of 5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(trifluoromethoxy)pyridin-2-amine?
5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(trifluoromethoxy)pyridin-2-amine has a molecular weight of 393.37 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(trifluoromethoxy)pyridin-2-amine is sourced from PubChem (CID 86304617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).