tert-butyl 2-[4-(ethylcarbamoylamino)-2-fluorophenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

C25H33FN6O4 — CID 66687720

About tert-butyl 2-[4-(ethylcarbamoylamino)-2-fluorophenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

tert-butyl 2-[4-(ethylcarbamoylamino)-2-fluorophenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 66687720) has the molecular formula C25H33FN6O4 and a molecular weight of 500.58 g/mol. Its IUPAC name is tert-butyl 2-[4-(ethylcarbamoylamino)-2-fluorophenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-(ethylcarbamoylamino)-2-fluorophenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
• PubChem CID: 66687720
• Molecular Formula: C25H33FN6O4
• Molecular Weight: 500.58 g/mol
• Exact Mass: 500.25
• IUPAC Name: tert-butyl 2-[4-(ethylcarbamoylamino)-2-fluorophenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
• SMILES: CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4C)n2)CN(C(=O)OC(C)(C)C)C3)c(F)c1
• InChI: InChI=1S/C25H33FN6O4/c1-6-27-23(33)28-16-7-8-17(19(26)11-16)21-29-20-13-31(24(34)36-25(3,4)5)12-18(20)22(30-21)32-9-10-35-14-15(32)2/h7-8,11,15H,6,9-10,12-14H2,1-5H3,(H2,27,28,33)
• InChIKey: LOUJILBOOSEINA-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.58
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(ethylcarbamoylamino)-2-fluorophenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?

The IUPAC name of tert-butyl 2-[4-(ethylcarbamoylamino)-2-fluorophenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 66687720) is tert-butyl 2-[4-(ethylcarbamoylamino)-2-fluorophenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

What is the SMILES notation for tert-butyl 2-[4-(ethylcarbamoylamino)-2-fluorophenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?

The canonical SMILES for tert-butyl 2-[4-(ethylcarbamoylamino)-2-fluorophenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4C)n2)CN(C(=O)OC(C)(C)C)C3)c(F)c1.

What is the InChIKey of tert-butyl 2-[4-(ethylcarbamoylamino)-2-fluorophenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?

The InChIKey is LOUJILBOOSEINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN6O4/c1-6-27-23(33)28-16-7-8-17(19(26)11-16)21-29-20-13-31(24(34)36-25(3,4)5)12-18(20)22(30-21)32-9-10-35-14-15(32)2/h7-8,11,15H,6,9-10,12-14H2,1-5H3,(H2,27,28,33).

What are the key properties of tert-butyl 2-[4-(ethylcarbamoylamino)-2-fluorophenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?

tert-butyl 2-[4-(ethylcarbamoylamino)-2-fluorophenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 500.58 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-(ethylcarbamoylamino)-2-fluorophenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 66687720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).