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

C21H23F3N4 — CID 15949507

IUPAC(1S,2R,5S)-5-(2-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine
SMILESN[C@H]1C[C@@H](N2Cc3cnc(C4CC4)nc3C2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C21H23F3N4/c22-16-7-18(24)17(23)6-15(16)14-4-3-13(5-19(14)25)28-9-12-8-26-21(11-1-2-11)27-20(12)10-28/h6-8,11,13-14,19H,1-5,9-10,25H2/t13-,14+,19-/m0/s1
InChIKeyMFPLFCBEVVPYPT-KSMMKXTCSA-N
MW388.44 g/mol
LogP3.75
Rot. Bonds3

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

(1S,2R,5S)-5-(2-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine (PubChem CID 15949507) has the molecular formula C21H23F3N4 and a molecular weight of 388.44 g/mol. Its IUPAC name is (1S,2R,5S)-5-(2-cyclopropyl-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-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine
PubChem CID15949507
Molecular FormulaC21H23F3N4
Molecular Weight388.44 g/mol
Exact Mass388.19
IUPAC Name(1S,2R,5S)-5-(2-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine
SMILESN[C@H]1C[C@@H](N2Cc3cnc(C4CC4)nc3C2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C21H23F3N4/c22-16-7-18(24)17(23)6-15(16)14-4-3-13(5-19(14)25)28-9-12-8-26-21(11-1-2-11)27-20(12)10-28/h6-8,11,13-14,19H,1-5,9-10,25H2/t13-,14+,19-/m0/s1
InChIKeyMFPLFCBEVVPYPT-KSMMKXTCSA-N
XLogP3.75
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S)-5-(2-cyclopropyl-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-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine (CID 15949507) is (1S,2R,5S)-5-(2-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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(C4CC4)nc3C2)CC[C@@H]1c1cc(F)c(F)cc1F.
What is the InChIKey of (1S,2R,5S)-5-(2-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine?
The InChIKey is MFPLFCBEVVPYPT-KSMMKXTCSA-N. The full InChI is InChI=1S/C21H23F3N4/c22-16-7-18(24)17(23)6-15(16)14-4-3-13(5-19(14)25)28-9-12-8-26-21(11-1-2-11)27-20(12)10-28/h6-8,11,13-14,19H,1-5,9-10,25H2/t13-,14+,19-/m0/s1.
What are the key properties of (1S,2R,5S)-5-(2-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine?
(1S,2R,5S)-5-(2-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine has a molecular weight of 388.44 g/mol, XLogP of 3.75, 3 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-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine is sourced from PubChem (CID 15949507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).