tert-butyl 4-[4-[[(3S)-3-methylmorpholine-4-carbonyl]amino]phenyl]-2-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

C28H38N6O5 — CID 90198907

About tert-butyl 4-[4-[[(3S)-3-methylmorpholine-4-carbonyl]amino]phenyl]-2-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

tert-butyl 4-[4-[[(3S)-3-methylmorpholine-4-carbonyl]amino]phenyl]-2-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 90198907) has the molecular formula C28H38N6O5 and a molecular weight of 538.65 g/mol. Its IUPAC name is tert-butyl 4-[4-[[(3S)-3-methylmorpholine-4-carbonyl]amino]phenyl]-2-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[(3S)-3-methylmorpholine-4-carbonyl]amino]phenyl]-2-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
• PubChem CID: 90198907
• Molecular Formula: C28H38N6O5
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.29
• IUPAC Name: tert-butyl 4-[4-[[(3S)-3-methylmorpholine-4-carbonyl]amino]phenyl]-2-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
• SMILES: C[C@H]1COCCN1C(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)nc3c2CN(C(=O)OC(C)(C)C)C3)cc1
• InChI: InChI=1S/C28H38N6O5/c1-18-16-37-12-10-33(18)25-30-23-15-32(27(36)39-28(3,4)5)14-22(23)24(31-25)20-6-8-21(9-7-20)29-26(35)34-11-13-38-17-19(34)2/h6-9,18-19H,10-17H2,1-5H3,(H,29,35)/t18-,19-/m0/s1
• InChIKey: VWACEBAAZHYCDF-OALUTQOASA-N
• XLogP: 3.87
• TPSA: 109.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[(3S)-3-methylmorpholine-4-carbonyl]amino]phenyl]-2-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[(3S)-3-methylmorpholine-4-carbonyl]amino]phenyl]-2-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 90198907) is tert-butyl 4-[4-[[(3S)-3-methylmorpholine-4-carbonyl]amino]phenyl]-2-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[(3S)-3-methylmorpholine-4-carbonyl]amino]phenyl]-2-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[(3S)-3-methylmorpholine-4-carbonyl]amino]phenyl]-2-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is C[C@H]1COCCN1C(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)nc3c2CN(C(=O)OC(C)(C)C)C3)cc1.

What is the InChIKey of tert-butyl 4-[4-[[(3S)-3-methylmorpholine-4-carbonyl]amino]phenyl]-2-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?

The InChIKey is VWACEBAAZHYCDF-OALUTQOASA-N. The full InChI is InChI=1S/C28H38N6O5/c1-18-16-37-12-10-33(18)25-30-23-15-32(27(36)39-28(3,4)5)14-22(23)24(31-25)20-6-8-21(9-7-20)29-26(35)34-11-13-38-17-19(34)2/h6-9,18-19H,10-17H2,1-5H3,(H,29,35)/t18-,19-/m0/s1.

What are the key properties of tert-butyl 4-[4-[[(3S)-3-methylmorpholine-4-carbonyl]amino]phenyl]-2-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?

tert-butyl 4-[4-[[(3S)-3-methylmorpholine-4-carbonyl]amino]phenyl]-2-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 538.65 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[(3S)-3-methylmorpholine-4-carbonyl]amino]phenyl]-2-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 90198907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).