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

C19H19ClF3N7O2S — CID 155686832

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

1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]sulfonyl]azetidine-3-carbonitrile (PubChem CID 155686832) has the molecular formula C19H19ClF3N7O2S and a molecular weight of 501.92 g/mol. Its IUPAC name is 1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]sulfonyl]azetidine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]sulfonyl]azetidine-3-carbonitrile
• PubChem CID: 155686832
• Molecular Formula: C19H19ClF3N7O2S
• Molecular Weight: 501.92 g/mol
• Exact Mass: 501.10
• IUPAC Name: 1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]sulfonyl]azetidine-3-carbonitrile
• SMILES: C[C@@H](Nc1nc(Cl)nc2c1CN(S(=O)(=O)N1CC(C#N)C1)C2)c1cc(N)cc(C(F)(F)F)c1
• InChI: InChI=1S/C19H19ClF3N7O2S/c1-10(12-2-13(19(21,22)23)4-14(25)3-12)26-17-15-8-30(9-16(15)27-18(20)28-17)33(31,32)29-6-11(5-24)7-29/h2-4,10-11H,6-9,25H2,1H3,(H,26,27,28)/t10-/m1/s1
• InChIKey: AHBIJVZVXKOWDZ-SNVBAGLBSA-N
• XLogP: 2.92
• TPSA: 128.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.92
LogP ≤ 5	2.92
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 1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]sulfonyl]azetidine-3-carbonitrile?

The IUPAC name of 1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]sulfonyl]azetidine-3-carbonitrile (CID 155686832) is 1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]sulfonyl]azetidine-3-carbonitrile.

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

The canonical SMILES for 1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]sulfonyl]azetidine-3-carbonitrile is C[C@@H](Nc1nc(Cl)nc2c1CN(S(=O)(=O)N1CC(C#N)C1)C2)c1cc(N)cc(C(F)(F)F)c1.

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

The InChIKey is AHBIJVZVXKOWDZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H19ClF3N7O2S/c1-10(12-2-13(19(21,22)23)4-14(25)3-12)26-17-15-8-30(9-16(15)27-18(20)28-17)33(31,32)29-6-11(5-24)7-29/h2-4,10-11H,6-9,25H2,1H3,(H,26,27,28)/t10-/m1/s1.

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

1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]sulfonyl]azetidine-3-carbonitrile has a molecular weight of 501.92 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]sulfonyl]azetidine-3-carbonitrile is sourced from PubChem (CID 155686832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).