[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone

C20H22F3N5O3 — CID 58539332

IUPAC[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
SMILESCNc1nc(Nc2ccc(C(=O)N3CC4CCC(C3)O4)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C20H22F3N5O3/c1-24-17-14(20(21,22)23)8-25-19(27-17)26-15-6-3-11(7-16(15)30-2)18(29)28-9-12-4-5-13(10-28)31-12/h3,6-8,12-13H,4-5,9-10H2,1-2H3,(H2,24,25,26,27)
InChIKeyFGIKVQAFBDNXLI-UHFFFAOYSA-N
MW437.42 g/mol
LogP3.29
Rot. Bonds5

About [3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone

[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone (PubChem CID 58539332) has the molecular formula C20H22F3N5O3 and a molecular weight of 437.42 g/mol. Its IUPAC name is [3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone.

Molecular Properties

Compound Name[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
PubChem CID58539332
Molecular FormulaC20H22F3N5O3
Molecular Weight437.42 g/mol
Exact Mass437.17
IUPAC Name[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
SMILESCNc1nc(Nc2ccc(C(=O)N3CC4CCC(C3)O4)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C20H22F3N5O3/c1-24-17-14(20(21,22)23)8-25-19(27-17)26-15-6-3-11(7-16(15)30-2)18(29)28-9-12-4-5-13(10-28)31-12/h3,6-8,12-13H,4-5,9-10H2,1-2H3,(H2,24,25,26,27)
InChIKeyFGIKVQAFBDNXLI-UHFFFAOYSA-N
XLogP3.29
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone?
The IUPAC name of [3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone (CID 58539332) is [3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone.
What is the SMILES notation for [3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone?
The canonical SMILES for [3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone is CNc1nc(Nc2ccc(C(=O)N3CC4CCC(C3)O4)cc2OC)ncc1C(F)(F)F.
What is the InChIKey of [3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone?
The InChIKey is FGIKVQAFBDNXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O3/c1-24-17-14(20(21,22)23)8-25-19(27-17)26-15-6-3-11(7-16(15)30-2)18(29)28-9-12-4-5-13(10-28)31-12/h3,6-8,12-13H,4-5,9-10H2,1-2H3,(H2,24,25,26,27).
What are the key properties of [3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone?
[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone has a molecular weight of 437.42 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone is sourced from PubChem (CID 58539332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).