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

C23H21ClF3N7O — CID 155686831

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

[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(2,3-dihydropyrrolo[2,3-c]pyridin-1-yl)methanone (PubChem CID 155686831) has the molecular formula C23H21ClF3N7O and a molecular weight of 503.92 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]-(2,3-dihydropyrrolo[2,3-c]pyridin-1-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]-(2,3-dihydropyrrolo[2,3-c]pyridin-1-yl)methanone
• PubChem CID: 155686831
• Molecular Formula: C23H21ClF3N7O
• Molecular Weight: 503.92 g/mol
• Exact Mass: 503.14
• IUPAC Name: [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(2,3-dihydropyrrolo[2,3-c]pyridin-1-yl)methanone
• SMILES: C[C@@H](Nc1nc(Cl)nc2c1CN(C(=O)N1CCc3ccncc31)C2)c1cc(N)cc(C(F)(F)F)c1
• InChI: InChI=1S/C23H21ClF3N7O/c1-12(14-6-15(23(25,26)27)8-16(28)7-14)30-20-17-10-33(11-18(17)31-21(24)32-20)22(35)34-5-3-13-2-4-29-9-19(13)34/h2,4,6-9,12H,3,5,10-11,28H2,1H3,(H,30,31,32)/t12-/m1/s1
• InChIKey: ODFWBLBJBBBJCB-GFCCVEGCSA-N
• XLogP: 4.80
• TPSA: 100.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.92
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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]-(2,3-dihydropyrrolo[2,3-c]pyridin-1-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]-(2,3-dihydropyrrolo[2,3-c]pyridin-1-yl)methanone (CID 155686831) is [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(2,3-dihydropyrrolo[2,3-c]pyridin-1-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]-(2,3-dihydropyrrolo[2,3-c]pyridin-1-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]-(2,3-dihydropyrrolo[2,3-c]pyridin-1-yl)methanone is C[C@@H](Nc1nc(Cl)nc2c1CN(C(=O)N1CCc3ccncc31)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-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(2,3-dihydropyrrolo[2,3-c]pyridin-1-yl)methanone?

The InChIKey is ODFWBLBJBBBJCB-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H21ClF3N7O/c1-12(14-6-15(23(25,26)27)8-16(28)7-14)30-20-17-10-33(11-18(17)31-21(24)32-20)22(35)34-5-3-13-2-4-29-9-19(13)34/h2,4,6-9,12H,3,5,10-11,28H2,1H3,(H,30,31,32)/t12-/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]-(2,3-dihydropyrrolo[2,3-c]pyridin-1-yl)methanone?

[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(2,3-dihydropyrrolo[2,3-c]pyridin-1-yl)methanone has a molecular weight of 503.92 g/mol, XLogP of 4.80, 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-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(2,3-dihydropyrrolo[2,3-c]pyridin-1-yl)methanone is sourced from PubChem (CID 155686831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).