[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-hydroxycyclohexyl)methanone

C21H23ClF3N5O2 — CID 155686869

About [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-hydroxycyclohexyl)methanone

[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-hydroxycyclohexyl)methanone (PubChem CID 155686869) has the molecular formula C21H23ClF3N5O2 and a molecular weight of 469.90 g/mol. Its IUPAC name is [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-hydroxycyclohexyl)methanone.

Molecular Properties

• Compound Name: [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-hydroxycyclohexyl)methanone
• PubChem CID: 155686869
• Molecular Formula: C21H23ClF3N5O2
• Molecular Weight: 469.90 g/mol
• Exact Mass: 469.15
• IUPAC Name: [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-hydroxycyclohexyl)methanone
• SMILES: Nc1cc(CNc2nc(Cl)nc3c2CN(C(=O)C2CCC(O)CC2)C3)cc(C(F)(F)F)c1
• InChI: InChI=1S/C21H23ClF3N5O2/c22-20-28-17-10-30(19(32)12-1-3-15(31)4-2-12)9-16(17)18(29-20)27-8-11-5-13(21(23,24)25)7-14(26)6-11/h5-7,12,15,31H,1-4,8-10,26H2,(H,27,28,29)
• InChIKey: FVYAOLDTNRTCPS-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 104.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.90
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
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-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-hydroxycyclohexyl)methanone?

The IUPAC name of [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-hydroxycyclohexyl)methanone (CID 155686869) is [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-hydroxycyclohexyl)methanone.

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

The canonical SMILES for [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-hydroxycyclohexyl)methanone is Nc1cc(CNc2nc(Cl)nc3c2CN(C(=O)C2CCC(O)CC2)C3)cc(C(F)(F)F)c1.

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

The InChIKey is FVYAOLDTNRTCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3N5O2/c22-20-28-17-10-30(19(32)12-1-3-15(31)4-2-12)9-16(17)18(29-20)27-8-11-5-13(21(23,24)25)7-14(26)6-11/h5-7,12,15,31H,1-4,8-10,26H2,(H,27,28,29).

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

[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-hydroxycyclohexyl)methanone has a molecular weight of 469.90 g/mol, XLogP of 3.74, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-hydroxycyclohexyl)methanone is sourced from PubChem (CID 155686869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).