[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(6-methoxy-2-pyridinyl)methanone

C22H20ClF3N6O2 — CID 155688008

About [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(6-methoxy-2-pyridinyl)methanone

[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(6-methoxy-2-pyridinyl)methanone (PubChem CID 155688008) has the molecular formula C22H20ClF3N6O2 and a molecular weight of 492.89 g/mol. Its IUPAC name is [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(6-methoxy-2-pyridinyl)methanone.

Molecular Properties

• Compound Name: [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(6-methoxy-2-pyridinyl)methanone
• PubChem CID: 155688008
• Molecular Formula: C22H20ClF3N6O2
• Molecular Weight: 492.89 g/mol
• Exact Mass: 492.13
• IUPAC Name: [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(6-methoxy-2-pyridinyl)methanone
• SMILES: COc1cccc(C(=O)N2Cc3nc(Cl)nc(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)c3C2)n1
• InChI: InChI=1S/C22H20ClF3N6O2/c1-11(12-6-13(22(24,25)26)8-14(27)7-12)28-19-15-9-32(10-17(15)30-21(23)31-19)20(33)16-4-3-5-18(29-16)34-2/h3-8,11H,9-10,27H2,1-2H3,(H,28,30,31)/t11-/m1/s1
• InChIKey: ZIERMOSJMHWPDL-LLVKDONJSA-N
• XLogP: 4.46
• TPSA: 106.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.89
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(6-methoxy-2-pyridinyl)methanone (CID 155688008) is [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(6-methoxy-2-pyridinyl)methanone.

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

The canonical SMILES for [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(6-methoxy-2-pyridinyl)methanone is COc1cccc(C(=O)N2Cc3nc(Cl)nc(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)c3C2)n1.

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

The InChIKey is ZIERMOSJMHWPDL-LLVKDONJSA-N. The full InChI is InChI=1S/C22H20ClF3N6O2/c1-11(12-6-13(22(24,25)26)8-14(27)7-12)28-19-15-9-32(10-17(15)30-21(23)31-19)20(33)16-4-3-5-18(29-16)34-2/h3-8,11H,9-10,27H2,1-2H3,(H,28,30,31)/t11-/m1/s1.

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

[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(6-methoxy-2-pyridinyl)methanone has a molecular weight of 492.89 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(6-methoxy-2-pyridinyl)methanone is sourced from PubChem (CID 155688008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).