[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-iodo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone

C20H22F3IN6O2 — CID 155687163

About [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-iodo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone

[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-iodo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone (PubChem CID 155687163) has the molecular formula C20H22F3IN6O2 and a molecular weight of 562.33 g/mol. Its IUPAC name is [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-iodo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-iodo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
• PubChem CID: 155687163
• Molecular Formula: C20H22F3IN6O2
• Molecular Weight: 562.33 g/mol
• Exact Mass: 562.08
• IUPAC Name: [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-iodo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
• SMILES: C[C@@H](Nc1nc(I)nc2c1CN(C(=O)N1CCOCC1)C2)c1cc(N)cc(C(F)(F)F)c1
• InChI: InChI=1S/C20H22F3IN6O2/c1-11(12-6-13(20(21,22)23)8-14(25)7-12)26-17-15-9-30(10-16(15)27-18(24)28-17)19(31)29-2-4-32-5-3-29/h6-8,11H,2-5,9-10,25H2,1H3,(H,26,27,28)/t11-/m1/s1
• InChIKey: AOAIKSPKDLCURN-LLVKDONJSA-N
• XLogP: 3.62
• TPSA: 96.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.33
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-iodo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone?

The IUPAC name of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-iodo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone (CID 155687163) is [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-iodo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone.

What is the SMILES notation for [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-iodo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone?

The canonical SMILES for [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-iodo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone is C[C@@H](Nc1nc(I)nc2c1CN(C(=O)N1CCOCC1)C2)c1cc(N)cc(C(F)(F)F)c1.

What is the InChIKey of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-iodo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone?

The InChIKey is AOAIKSPKDLCURN-LLVKDONJSA-N. The full InChI is InChI=1S/C20H22F3IN6O2/c1-11(12-6-13(20(21,22)23)8-14(25)7-12)26-17-15-9-30(10-16(15)27-18(24)28-17)19(31)29-2-4-32-5-3-29/h6-8,11H,2-5,9-10,25H2,1H3,(H,26,27,28)/t11-/m1/s1.

What are the key properties of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-iodo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone?

[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-iodo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone has a molecular weight of 562.33 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-iodo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 155687163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).