[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone;2-methylpropane

C23H30ClF3N6O2 — CID 155686740

About [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone;2-methylpropane

[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone;2-methylpropane (PubChem CID 155686740) has the molecular formula C23H30ClF3N6O2 and a molecular weight of 514.98 g/mol. Its IUPAC name is [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone;2-methylpropane.

Molecular Properties

• Compound Name: [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone;2-methylpropane
• PubChem CID: 155686740
• Molecular Formula: C23H30ClF3N6O2
• Molecular Weight: 514.98 g/mol
• Exact Mass: 514.21
• IUPAC Name: [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone;2-methylpropane
• SMILES: CC(C)C.Nc1cc(CNc2nc(Cl)nc3c2CN(C(=O)N2CCOCC2)C3)cc(C(F)(F)F)c1
• InChI: InChI=1S/C19H20ClF3N6O2.C4H10/c20-17-26-15-10-29(18(30)28-1-3-31-4-2-28)9-14(15)16(27-17)25-8-11-5-12(19(21,22)23)7-13(24)6-11;1-4(2)3/h5-7H,1-4,8-10,24H2,(H,25,26,27);4H,1-3H3
• InChIKey: DTXXRTPHZXFEAO-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 96.61 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	514.98
LogP ≤ 5	4.77
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-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone;2-methylpropane?

The IUPAC name of [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone;2-methylpropane (CID 155686740) is [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone;2-methylpropane.

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

The canonical SMILES for [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone;2-methylpropane is CC(C)C.Nc1cc(CNc2nc(Cl)nc3c2CN(C(=O)N2CCOCC2)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]-morpholin-4-ylmethanone;2-methylpropane?

The InChIKey is DTXXRTPHZXFEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3N6O2.C4H10/c20-17-26-15-10-29(18(30)28-1-3-31-4-2-28)9-14(15)16(27-17)25-8-11-5-12(19(21,22)23)7-13(24)6-11;1-4(2)3/h5-7H,1-4,8-10,24H2,(H,25,26,27);4H,1-3H3.

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

[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone;2-methylpropane has a molecular weight of 514.98 g/mol, XLogP of 4.77, 3 rotatable bonds, 2 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]-morpholin-4-ylmethanone;2-methylpropane is sourced from PubChem (CID 155686740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).