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

C19H23ClF3N7O3S — CID 155686738

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

N-[2-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]sulfonylamino]ethyl]acetamide (PubChem CID 155686738) has the molecular formula C19H23ClF3N7O3S and a molecular weight of 521.95 g/mol. Its IUPAC name is N-[2-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]sulfonylamino]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]sulfonylamino]ethyl]acetamide
• PubChem CID: 155686738
• Molecular Formula: C19H23ClF3N7O3S
• Molecular Weight: 521.95 g/mol
• Exact Mass: 521.12
• IUPAC Name: N-[2-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]sulfonylamino]ethyl]acetamide
• SMILES: CC(=O)NCCNS(=O)(=O)N1Cc2nc(Cl)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2C1
• InChI: InChI=1S/C19H23ClF3N7O3S/c1-10(12-5-13(19(21,22)23)7-14(24)6-12)27-17-15-8-30(9-16(15)28-18(20)29-17)34(32,33)26-4-3-25-11(2)31/h5-7,10,26H,3-4,8-9,24H2,1-2H3,(H,25,31)(H,27,28,29)/t10-/m1/s1
• InChIKey: HHFMTRICUKJCHQ-SNVBAGLBSA-N
• XLogP: 2.19
• TPSA: 142.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.95
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]sulfonylamino]ethyl]acetamide (CID 155686738) is N-[2-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]sulfonylamino]ethyl]acetamide.

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

The canonical SMILES for N-[2-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]sulfonylamino]ethyl]acetamide is CC(=O)NCCNS(=O)(=O)N1Cc2nc(Cl)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2C1.

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

The InChIKey is HHFMTRICUKJCHQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H23ClF3N7O3S/c1-10(12-5-13(19(21,22)23)7-14(24)6-12)27-17-15-8-30(9-16(15)28-18(20)29-17)34(32,33)26-4-3-25-11(2)31/h5-7,10,26H,3-4,8-9,24H2,1-2H3,(H,25,31)(H,27,28,29)/t10-/m1/s1.

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

N-[2-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]sulfonylamino]ethyl]acetamide has a molecular weight of 521.95 g/mol, XLogP of 2.19, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]sulfonylamino]ethyl]acetamide is sourced from PubChem (CID 155686738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).