[6-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,5,7-tetrahydropurin-8-yl]-morpholin-4-ylmethanone

C19H22F3N7O2 — CID 155686516

IUPAC[6-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,5,7-tetrahydropurin-8-yl]-morpholin-4-ylmethanone
SMILESC[C@@H](/N=C1\NC=NC2N=C(C(=O)N3CCOCC3)NC12)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C19H22F3N7O2/c1-10(11-6-12(19(20,21)22)8-13(23)7-11)26-15-14-16(25-9-24-15)28-17(27-14)18(30)29-2-4-31-5-3-29/h6-10,14,16H,2-5,23H2,1H3,(H,27,28)(H,24,25,26)/t10-,14?,16?/m1/s1
InChIKeyCTCKCIBBTMRJGS-BVDFTEHZSA-N
MW437.43 g/mol
LogP0.93
Rot. Bonds3

About [6-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,5,7-tetrahydropurin-8-yl]-morpholin-4-ylmethanone

[6-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,5,7-tetrahydropurin-8-yl]-morpholin-4-ylmethanone (PubChem CID 155686516) has the molecular formula C19H22F3N7O2 and a molecular weight of 437.43 g/mol. Its IUPAC name is [6-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,5,7-tetrahydropurin-8-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[6-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,5,7-tetrahydropurin-8-yl]-morpholin-4-ylmethanone
PubChem CID155686516
Molecular FormulaC19H22F3N7O2
Molecular Weight437.43 g/mol
Exact Mass437.18
IUPAC Name[6-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,5,7-tetrahydropurin-8-yl]-morpholin-4-ylmethanone
SMILESC[C@@H](/N=C1\NC=NC2N=C(C(=O)N3CCOCC3)NC12)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C19H22F3N7O2/c1-10(11-6-12(19(20,21)22)8-13(23)7-11)26-15-14-16(25-9-24-15)28-17(27-14)18(30)29-2-4-31-5-3-29/h6-10,14,16H,2-5,23H2,1H3,(H,27,28)(H,24,25,26)/t10-,14?,16?/m1/s1
InChIKeyCTCKCIBBTMRJGS-BVDFTEHZSA-N
XLogP0.93
TPSA116.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,5,7-tetrahydropurin-8-yl]-morpholin-4-ylmethanone?
The IUPAC name of [6-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,5,7-tetrahydropurin-8-yl]-morpholin-4-ylmethanone (CID 155686516) is [6-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,5,7-tetrahydropurin-8-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [6-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,5,7-tetrahydropurin-8-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [6-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,5,7-tetrahydropurin-8-yl]-morpholin-4-ylmethanone is C[C@@H](/N=C1\NC=NC2N=C(C(=O)N3CCOCC3)NC12)c1cc(N)cc(C(F)(F)F)c1.
What is the InChIKey of [6-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,5,7-tetrahydropurin-8-yl]-morpholin-4-ylmethanone?
The InChIKey is CTCKCIBBTMRJGS-BVDFTEHZSA-N. The full InChI is InChI=1S/C19H22F3N7O2/c1-10(11-6-12(19(20,21)22)8-13(23)7-11)26-15-14-16(25-9-24-15)28-17(27-14)18(30)29-2-4-31-5-3-29/h6-10,14,16H,2-5,23H2,1H3,(H,27,28)(H,24,25,26)/t10-,14?,16?/m1/s1.
What are the key properties of [6-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,5,7-tetrahydropurin-8-yl]-morpholin-4-ylmethanone?
[6-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,5,7-tetrahydropurin-8-yl]-morpholin-4-ylmethanone has a molecular weight of 437.43 g/mol, XLogP of 0.93, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,5,7-tetrahydropurin-8-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 155686516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).