1-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-ethyl-4-methoxybutan-1-one;ethane

C29H49ClF3N5O2 — CID 155687872

About 1-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-ethyl-4-methoxybutan-1-one;ethane

1-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-ethyl-4-methoxybutan-1-one;ethane (PubChem CID 155687872) has the molecular formula C29H49ClF3N5O2 and a molecular weight of 592.19 g/mol. Its IUPAC name is 1-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-ethyl-4-methoxybutan-1-one;ethane.

Molecular Properties

• Compound Name: 1-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-ethyl-4-methoxybutan-1-one;ethane
• PubChem CID: 155687872
• Molecular Formula: C29H49ClF3N5O2
• Molecular Weight: 592.19 g/mol
• Exact Mass: 591.35
• IUPAC Name: 1-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-ethyl-4-methoxybutan-1-one;ethane
• SMILES: CC.CC.CC.CC.CCC(CCOC)C(=O)N1Cc2nc(Cl)nc(NCc3cc(N)cc(C(F)(F)F)c3)c2C1
• InChI: InChI=1S/C21H25ClF3N5O2.4C2H6/c1-3-13(4-5-32-2)19(31)30-10-16-17(11-30)28-20(22)29-18(16)27-9-12-6-14(21(23,24)25)8-15(26)7-12;4*1-2/h6-8,13H,3-5,9-11,26H2,1-2H3,(H,27,28,29);4*1-2H3
• InChIKey: XMYYBTHOZYHREC-UHFFFAOYSA-N
• XLogP: 8.35
• TPSA: 93.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.19
LogP ≤ 5	8.35
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 1-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-ethyl-4-methoxybutan-1-one;ethane?

The IUPAC name of 1-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-ethyl-4-methoxybutan-1-one;ethane (CID 155687872) is 1-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-ethyl-4-methoxybutan-1-one;ethane.

What is the SMILES notation for 1-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-ethyl-4-methoxybutan-1-one;ethane?

The canonical SMILES for 1-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-ethyl-4-methoxybutan-1-one;ethane is CC.CC.CC.CC.CCC(CCOC)C(=O)N1Cc2nc(Cl)nc(NCc3cc(N)cc(C(F)(F)F)c3)c2C1.

What is the InChIKey of 1-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-ethyl-4-methoxybutan-1-one;ethane?

The InChIKey is XMYYBTHOZYHREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClF3N5O2.4C2H6/c1-3-13(4-5-32-2)19(31)30-10-16-17(11-30)28-20(22)29-18(16)27-9-12-6-14(21(23,24)25)8-15(26)7-12;4*1-2/h6-8,13H,3-5,9-11,26H2,1-2H3,(H,27,28,29);4*1-2H3.

What are the key properties of 1-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-ethyl-4-methoxybutan-1-one;ethane?

1-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-ethyl-4-methoxybutan-1-one;ethane has a molecular weight of 592.19 g/mol, XLogP of 8.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-ethyl-4-methoxybutan-1-one;ethane is sourced from PubChem (CID 155687872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).