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

C19H21F3N4O — CID 15949510

IUPAC(1S,2R,5S)-5-(2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine
SMILESCOc1ncc2c(n1)CN([C@H]1CC[C@H](c3cc(F)c(F)cc3F)[C@@H](N)C1)C2
InChIInChI=1S/C19H21F3N4O/c1-27-19-24-7-10-8-26(9-18(10)25-19)11-2-3-12(17(23)4-11)13-5-15(21)16(22)6-14(13)20/h5-7,11-12,17H,2-4,8-9,23H2,1H3/t11-,12+,17-/m0/s1
InChIKeyKLPVDPNDXWAZDI-JKDFXYPNSA-N
MW378.40 g/mol
LogP2.88
Rot. Bonds3

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

(1S,2R,5S)-5-(2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine (PubChem CID 15949510) has the molecular formula C19H21F3N4O and a molecular weight of 378.40 g/mol. Its IUPAC name is (1S,2R,5S)-5-(2-methoxy-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-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine
PubChem CID15949510
Molecular FormulaC19H21F3N4O
Molecular Weight378.40 g/mol
Exact Mass378.17
IUPAC Name(1S,2R,5S)-5-(2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine
SMILESCOc1ncc2c(n1)CN([C@H]1CC[C@H](c3cc(F)c(F)cc3F)[C@@H](N)C1)C2
InChIInChI=1S/C19H21F3N4O/c1-27-19-24-7-10-8-26(9-18(10)25-19)11-2-3-12(17(23)4-11)13-5-15(21)16(22)6-14(13)20/h5-7,11-12,17H,2-4,8-9,23H2,1H3/t11-,12+,17-/m0/s1
InChIKeyKLPVDPNDXWAZDI-JKDFXYPNSA-N
XLogP2.88
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methoxy-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-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine (CID 15949510) is (1S,2R,5S)-5-(2-methoxy-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-methoxy-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-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine is COc1ncc2c(n1)CN([C@H]1CC[C@H](c3cc(F)c(F)cc3F)[C@@H](N)C1)C2.
What is the InChIKey of (1S,2R,5S)-5-(2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine?
The InChIKey is KLPVDPNDXWAZDI-JKDFXYPNSA-N. The full InChI is InChI=1S/C19H21F3N4O/c1-27-19-24-7-10-8-26(9-18(10)25-19)11-2-3-12(17(23)4-11)13-5-15(21)16(22)6-14(13)20/h5-7,11-12,17H,2-4,8-9,23H2,1H3/t11-,12+,17-/m0/s1.
What are the key properties of (1S,2R,5S)-5-(2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine?
(1S,2R,5S)-5-(2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine has a molecular weight of 378.40 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S)-5-(2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine is sourced from PubChem (CID 15949510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).