4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylcyclohexane-1-carboxamide

C23H28ClF3N6O — CID 155686668

About 4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylcyclohexane-1-carboxamide

4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylcyclohexane-1-carboxamide (PubChem CID 155686668) has the molecular formula C23H28ClF3N6O and a molecular weight of 496.97 g/mol. Its IUPAC name is 4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylcyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylcyclohexane-1-carboxamide
• PubChem CID: 155686668
• Molecular Formula: C23H28ClF3N6O
• Molecular Weight: 496.97 g/mol
• Exact Mass: 496.20
• IUPAC Name: 4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylcyclohexane-1-carboxamide
• SMILES: CN(C)C(=O)C1CCC(N2Cc3nc(Cl)nc(NCc4cc(N)cc(C(F)(F)F)c4)c3C2)CC1
• InChI: InChI=1S/C23H28ClF3N6O/c1-32(2)21(34)14-3-5-17(6-4-14)33-11-18-19(12-33)30-22(24)31-20(18)29-10-13-7-15(23(25,26)27)9-16(28)8-13/h7-9,14,17H,3-6,10-12,28H2,1-2H3,(H,29,30,31)
• InChIKey: UXWFVVIPAHHXNK-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 87.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.97
LogP ≤ 5	4.31
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-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylcyclohexane-1-carboxamide?

The IUPAC name of 4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylcyclohexane-1-carboxamide (CID 155686668) is 4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylcyclohexane-1-carboxamide.

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

The canonical SMILES for 4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylcyclohexane-1-carboxamide is CN(C)C(=O)C1CCC(N2Cc3nc(Cl)nc(NCc4cc(N)cc(C(F)(F)F)c4)c3C2)CC1.

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

The InChIKey is UXWFVVIPAHHXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClF3N6O/c1-32(2)21(34)14-3-5-17(6-4-14)33-11-18-19(12-33)30-22(24)31-20(18)29-10-13-7-15(23(25,26)27)9-16(28)8-13/h7-9,14,17H,3-6,10-12,28H2,1-2H3,(H,29,30,31).

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

4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylcyclohexane-1-carboxamide has a molecular weight of 496.97 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylcyclohexane-1-carboxamide is sourced from PubChem (CID 155686668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).