(1S,2R,5S)-5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine

C19H18F6N4 — CID 15949508

IUPAC(1S,2R,5S)-5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine
SMILESN[C@H]1C[C@@H](N2Cc3cnc(C(F)(F)F)nc3C2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C19H18F6N4/c20-13-5-15(22)14(21)4-12(13)11-2-1-10(3-16(11)26)29-7-9-6-27-18(19(23,24)25)28-17(9)8-29/h4-6,10-11,16H,1-3,7-8,26H2/t10-,11+,16-/m0/s1
InChIKeyMWCJMPVQJUBGAL-USBNGQNGSA-N
MW416.37 g/mol
LogP3.89
Rot. Bonds2

About (1S,2R,5S)-5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine

(1S,2R,5S)-5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine (PubChem CID 15949508) has the molecular formula C19H18F6N4 and a molecular weight of 416.37 g/mol. Its IUPAC name is (1S,2R,5S)-5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine.

Molecular Properties

Compound Name(1S,2R,5S)-5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine
PubChem CID15949508
Molecular FormulaC19H18F6N4
Molecular Weight416.37 g/mol
Exact Mass416.14
IUPAC Name(1S,2R,5S)-5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine
SMILESN[C@H]1C[C@@H](N2Cc3cnc(C(F)(F)F)nc3C2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C19H18F6N4/c20-13-5-15(22)14(21)4-12(13)11-2-1-10(3-16(11)26)29-7-9-6-27-18(19(23,24)25)28-17(9)8-29/h4-6,10-11,16H,1-3,7-8,26H2/t10-,11+,16-/m0/s1
InChIKeyMWCJMPVQJUBGAL-USBNGQNGSA-N
XLogP3.89
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.37
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S)-5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine?
The IUPAC name of (1S,2R,5S)-5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine (CID 15949508) is (1S,2R,5S)-5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine.
What is the SMILES notation for (1S,2R,5S)-5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine?
The canonical SMILES for (1S,2R,5S)-5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine is N[C@H]1C[C@@H](N2Cc3cnc(C(F)(F)F)nc3C2)CC[C@@H]1c1cc(F)c(F)cc1F.
What is the InChIKey of (1S,2R,5S)-5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine?
The InChIKey is MWCJMPVQJUBGAL-USBNGQNGSA-N. The full InChI is InChI=1S/C19H18F6N4/c20-13-5-15(22)14(21)4-12(13)11-2-1-10(3-16(11)26)29-7-9-6-27-18(19(23,24)25)28-17(9)8-29/h4-6,10-11,16H,1-3,7-8,26H2/t10-,11+,16-/m0/s1.
What are the key properties of (1S,2R,5S)-5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine?
(1S,2R,5S)-5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine has a molecular weight of 416.37 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S)-5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine is sourced from PubChem (CID 15949508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).