[2-[[3-cyclopropyl-5-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]-(8-oxa-1-azaspiro[3.5]nonan-1-yl)methanone

C23H25F3N4O3 — CID 151541072

IUPAC[2-[[3-cyclopropyl-5-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]-(8-oxa-1-azaspiro[3.5]nonan-1-yl)methanone
SMILESO=C(c1cnc(NCc2cc(OC(F)(F)F)cc(C3CC3)c2)nc1)N1CCC12CCCOC2
InChIInChI=1S/C23H25F3N4O3/c24-23(25,26)33-19-9-15(8-17(10-19)16-2-3-16)11-27-21-28-12-18(13-29-21)20(31)30-6-5-22(30)4-1-7-32-14-22/h8-10,12-13,16H,1-7,11,14H2,(H,27,28,29)
InChIKeyPYMIUFRSAIVSEH-UHFFFAOYSA-N
MW462.47 g/mol
LogP4.26
Rot. Bonds6

About [2-[[3-cyclopropyl-5-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]-(8-oxa-1-azaspiro[3.5]nonan-1-yl)methanone

[2-[[3-cyclopropyl-5-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]-(8-oxa-1-azaspiro[3.5]nonan-1-yl)methanone (PubChem CID 151541072) has the molecular formula C23H25F3N4O3 and a molecular weight of 462.47 g/mol. Its IUPAC name is [2-[[3-cyclopropyl-5-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]-(8-oxa-1-azaspiro[3.5]nonan-1-yl)methanone.

Molecular Properties

Compound Name[2-[[3-cyclopropyl-5-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]-(8-oxa-1-azaspiro[3.5]nonan-1-yl)methanone
PubChem CID151541072
Molecular FormulaC23H25F3N4O3
Molecular Weight462.47 g/mol
Exact Mass462.19
IUPAC Name[2-[[3-cyclopropyl-5-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]-(8-oxa-1-azaspiro[3.5]nonan-1-yl)methanone
SMILESO=C(c1cnc(NCc2cc(OC(F)(F)F)cc(C3CC3)c2)nc1)N1CCC12CCCOC2
InChIInChI=1S/C23H25F3N4O3/c24-23(25,26)33-19-9-15(8-17(10-19)16-2-3-16)11-27-21-28-12-18(13-29-21)20(31)30-6-5-22(30)4-1-7-32-14-22/h8-10,12-13,16H,1-7,11,14H2,(H,27,28,29)
InChIKeyPYMIUFRSAIVSEH-UHFFFAOYSA-N
XLogP4.26
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[3-bromo-5-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone
CID 150655820
6-oxa-1-azaspiro[3.3]heptan-1-yl-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]methanone
CID 152512357
[2-[(3,5-dicyclopropylphenyl)methylamino]pyrimidin-5-yl]-(1,3-oxazinan-3-yl)methanone
CID 166858457
1,3-oxazinan-3-yl-[2-[[3-propan-2-yloxy-5-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]methanone
CID 152957032
[2-[(2,5-dichlorophenyl)methylamino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone
CID 151619529
2-oxa-6-azaspiro[4.5]decan-6-yl-[2-(trifluoromethyl)pyrimidin-5-yl]methanone
CID 138009671
[2-[(5,6-dibromo-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone
CID 151325817
6-oxa-1-azaspiro[3.3]heptan-1-yl-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 154779637
6-oxa-1-azaspiro[3.3]heptan-1-yl-[6-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyridazin-3-yl]methanone
CID 163930553
[2-[[(2S)-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone
CID 172635906
1,3-oxazinan-3-yl-[2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-5-yl]methanone
CID 154938773
[2-[[3-(azetidin-1-yl)-5-propan-2-yloxyphenyl]methylamino]pyrimidin-5-yl]-(1,3-oxazinan-3-yl)methanone
CID 166858456

Frequently Asked Questions

What is the IUPAC name of [2-[[3-cyclopropyl-5-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]-(8-oxa-1-azaspiro[3.5]nonan-1-yl)methanone?
The IUPAC name of [2-[[3-cyclopropyl-5-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]-(8-oxa-1-azaspiro[3.5]nonan-1-yl)methanone (CID 151541072) is [2-[[3-cyclopropyl-5-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]-(8-oxa-1-azaspiro[3.5]nonan-1-yl)methanone.
What is the SMILES notation for [2-[[3-cyclopropyl-5-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]-(8-oxa-1-azaspiro[3.5]nonan-1-yl)methanone?
The canonical SMILES for [2-[[3-cyclopropyl-5-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]-(8-oxa-1-azaspiro[3.5]nonan-1-yl)methanone is O=C(c1cnc(NCc2cc(OC(F)(F)F)cc(C3CC3)c2)nc1)N1CCC12CCCOC2.
What is the InChIKey of [2-[[3-cyclopropyl-5-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]-(8-oxa-1-azaspiro[3.5]nonan-1-yl)methanone?
The InChIKey is PYMIUFRSAIVSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O3/c24-23(25,26)33-19-9-15(8-17(10-19)16-2-3-16)11-27-21-28-12-18(13-29-21)20(31)30-6-5-22(30)4-1-7-32-14-22/h8-10,12-13,16H,1-7,11,14H2,(H,27,28,29).
What are the key properties of [2-[[3-cyclopropyl-5-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]-(8-oxa-1-azaspiro[3.5]nonan-1-yl)methanone?
[2-[[3-cyclopropyl-5-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]-(8-oxa-1-azaspiro[3.5]nonan-1-yl)methanone has a molecular weight of 462.47 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-cyclopropyl-5-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]-(8-oxa-1-azaspiro[3.5]nonan-1-yl)methanone is sourced from PubChem (CID 151541072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).