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

C21H19ClF3N7O2 — CID 155687675

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

[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-methoxypyrazin-2-yl)methanone (PubChem CID 155687675) has the molecular formula C21H19ClF3N7O2 and a molecular weight of 493.88 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]-(3-methoxypyrazin-2-yl)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]-(3-methoxypyrazin-2-yl)methanone
• PubChem CID: 155687675
• Molecular Formula: C21H19ClF3N7O2
• Molecular Weight: 493.88 g/mol
• Exact Mass: 493.12
• IUPAC Name: [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-methoxypyrazin-2-yl)methanone
• SMILES: COc1nccnc1C(=O)N1Cc2nc(Cl)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2C1
• InChI: InChI=1S/C21H19ClF3N7O2/c1-10(11-5-12(21(23,24)25)7-13(26)6-11)29-17-14-8-32(9-15(14)30-20(22)31-17)19(33)16-18(34-2)28-4-3-27-16/h3-7,10H,8-9,26H2,1-2H3,(H,29,30,31)/t10-/m1/s1
• InChIKey: NQZIACLVZLWNMP-SNVBAGLBSA-N
• XLogP: 3.86
• TPSA: 119.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.88
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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]-(3-methoxypyrazin-2-yl)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]-(3-methoxypyrazin-2-yl)methanone (CID 155687675) is [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-methoxypyrazin-2-yl)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]-(3-methoxypyrazin-2-yl)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]-(3-methoxypyrazin-2-yl)methanone is COc1nccnc1C(=O)N1Cc2nc(Cl)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2C1.

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]-(3-methoxypyrazin-2-yl)methanone?

The InChIKey is NQZIACLVZLWNMP-SNVBAGLBSA-N. The full InChI is InChI=1S/C21H19ClF3N7O2/c1-10(11-5-12(21(23,24)25)7-13(26)6-11)29-17-14-8-32(9-15(14)30-20(22)31-17)19(33)16-18(34-2)28-4-3-27-16/h3-7,10H,8-9,26H2,1-2H3,(H,29,30,31)/t10-/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]-(3-methoxypyrazin-2-yl)methanone?

[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-methoxypyrazin-2-yl)methanone has a molecular weight of 493.88 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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]-(3-methoxypyrazin-2-yl)methanone is sourced from PubChem (CID 155687675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).