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

C18H19F3N4 — CID 15949418

IUPAC(1S,2R,5S)-5-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine
SMILESN[C@H]1C[C@@H](N2Cc3cncnc3C2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C18H19F3N4/c19-14-5-16(21)15(20)4-13(14)12-2-1-11(3-17(12)22)25-7-10-6-23-9-24-18(10)8-25/h4-6,9,11-12,17H,1-3,7-8,22H2/t11-,12+,17-/m0/s1
InChIKeyQTMJMQHWIYCNRI-JKDFXYPNSA-N
MW348.37 g/mol
LogP2.87
Rot. Bonds2

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

(1S,2R,5S)-5-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine (PubChem CID 15949418) has the molecular formula C18H19F3N4 and a molecular weight of 348.37 g/mol. Its IUPAC name is (1S,2R,5S)-5-(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-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine
PubChem CID15949418
Molecular FormulaC18H19F3N4
Molecular Weight348.37 g/mol
Exact Mass348.16
IUPAC Name(1S,2R,5S)-5-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine
SMILESN[C@H]1C[C@@H](N2Cc3cncnc3C2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C18H19F3N4/c19-14-5-16(21)15(20)4-13(14)12-2-1-11(3-17(12)22)25-7-10-6-23-9-24-18(10)8-25/h4-6,9,11-12,17H,1-3,7-8,22H2/t11-,12+,17-/m0/s1
InChIKeyQTMJMQHWIYCNRI-JKDFXYPNSA-N
XLogP2.87
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 52.87
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-(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-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine (CID 15949418) is (1S,2R,5S)-5-(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-(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-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine is N[C@H]1C[C@@H](N2Cc3cncnc3C2)CC[C@@H]1c1cc(F)c(F)cc1F.
What is the InChIKey of (1S,2R,5S)-5-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine?
The InChIKey is QTMJMQHWIYCNRI-JKDFXYPNSA-N. The full InChI is InChI=1S/C18H19F3N4/c19-14-5-16(21)15(20)4-13(14)12-2-1-11(3-17(12)22)25-7-10-6-23-9-24-18(10)8-25/h4-6,9,11-12,17H,1-3,7-8,22H2/t11-,12+,17-/m0/s1.
What are the key properties of (1S,2R,5S)-5-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine?
(1S,2R,5S)-5-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine has a molecular weight of 348.37 g/mol, XLogP of 2.87, 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-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine is sourced from PubChem (CID 15949418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).