(2R,3S,5R)-5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine

C18H16F6N4O — CID 16725327

IUPAC(2R,3S,5R)-5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine
SMILESN[C@H]1C[C@@H](N2Cc3cnc(C(F)(F)F)nc3C2)CO[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C18H16F6N4O/c19-11-3-13(21)12(20)2-10(11)16-14(25)1-9(7-29-16)28-5-8-4-26-17(18(22,23)24)27-15(8)6-28/h2-4,9,14,16H,1,5-7,25H2/t9-,14+,16-/m1/s1
InChIKeyVSCBQPDWKUHXFU-WKFLNTIRSA-N
MW418.34 g/mol
LogP3.09
Rot. Bonds2

About (2R,3S,5R)-5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine

(2R,3S,5R)-5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine (PubChem CID 16725327) has the molecular formula C18H16F6N4O and a molecular weight of 418.34 g/mol. Its IUPAC name is (2R,3S,5R)-5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine.

Molecular Properties

Compound Name(2R,3S,5R)-5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine
PubChem CID16725327
Molecular FormulaC18H16F6N4O
Molecular Weight418.34 g/mol
Exact Mass418.12
IUPAC Name(2R,3S,5R)-5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine
SMILESN[C@H]1C[C@@H](N2Cc3cnc(C(F)(F)F)nc3C2)CO[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C18H16F6N4O/c19-11-3-13(21)12(20)2-10(11)16-14(25)1-9(7-29-16)28-5-8-4-26-17(18(22,23)24)27-15(8)6-28/h2-4,9,14,16H,1,5-7,25H2/t9-,14+,16-/m1/s1
InChIKeyVSCBQPDWKUHXFU-WKFLNTIRSA-N
XLogP3.09
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.34
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (2R,3S,5R)-5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2r,3s,5r)-2-(2,5-Difluorophenyl)-5-(7h-Pyrrolo[3',4':3,4]pyrazolo[1,5-A]pyrimidin-8(9h)-Yl)oxan-3-Amine
CID 24951732
(2R,3S,5R)-5-(2-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine
CID 72188905
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,7,8,9,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)oxan-3-amine
CID 24798754
(2R,3S,5R)-5-(11-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine
CID 127050132
(2R,3S,5R)-5-(9-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine
CID 127050761
(2R,3S,5R)-5-(11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine
CID 127051045
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)oxan-3-amine
CID 127052289
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,7,8,10,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)oxan-3-amine
CID 24952089
2H-Pyran-3-amine, 5-(2-cyclopropyl-6H-pyrrolo[3,4-d]pyrimidin-6-yl)tetrahydro-2-(2,4,5-trifluorophenyl)-, (2R,3S,5R)-
CID 72188906
(2R,3S,5R)-5-(2-cyclopropyl-7,7-dimethyl-5H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,5-difluorophenyl)oxan-3-amine
CID 73353757
(2R,3S,5S)-5-(11-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine
CID 127048874
(2R,3S,5S)-5-(9-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine
CID 127048876

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine?
The IUPAC name of (2R,3S,5R)-5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine (CID 16725327) is (2R,3S,5R)-5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine.
What is the SMILES notation for (2R,3S,5R)-5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine?
The canonical SMILES for (2R,3S,5R)-5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine is N[C@H]1C[C@@H](N2Cc3cnc(C(F)(F)F)nc3C2)CO[C@@H]1c1cc(F)c(F)cc1F.
What is the InChIKey of (2R,3S,5R)-5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine?
The InChIKey is VSCBQPDWKUHXFU-WKFLNTIRSA-N. The full InChI is InChI=1S/C18H16F6N4O/c19-11-3-13(21)12(20)2-10(11)16-14(25)1-9(7-29-16)28-5-8-4-26-17(18(22,23)24)27-15(8)6-28/h2-4,9,14,16H,1,5-7,25H2/t9-,14+,16-/m1/s1.
What are the key properties of (2R,3S,5R)-5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine?
(2R,3S,5R)-5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine has a molecular weight of 418.34 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine is sourced from PubChem (CID 16725327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).