1-ethyl-3-[4-[6-ethyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea

C22H30N6O2 — CID 46912386

About 1-ethyl-3-[4-[6-ethyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea

1-ethyl-3-[4-[6-ethyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea (PubChem CID 46912386) has the molecular formula C22H30N6O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 1-ethyl-3-[4-[6-ethyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[4-[6-ethyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea
• PubChem CID: 46912386
• Molecular Formula: C22H30N6O2
• Molecular Weight: 410.52 g/mol
• Exact Mass: 410.24
• IUPAC Name: 1-ethyl-3-[4-[6-ethyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea
• SMILES: CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CN(CC)C3)cc1
• InChI: InChI=1S/C22H30N6O2/c1-4-23-22(29)24-17-8-6-16(7-9-17)20-25-19-13-27(5-2)12-18(19)21(26-20)28-10-11-30-14-15(28)3/h6-9,15H,4-5,10-14H2,1-3H3,(H2,23,24,29)/t15-/m0/s1
• InChIKey: ZFSGAFPUYWNQOM-HNNXBMFYSA-N
• XLogP: 2.85
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.52
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[6-ethyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea?

The IUPAC name of 1-ethyl-3-[4-[6-ethyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea (CID 46912386) is 1-ethyl-3-[4-[6-ethyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea.

What is the SMILES notation for 1-ethyl-3-[4-[6-ethyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea?

The canonical SMILES for 1-ethyl-3-[4-[6-ethyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea is CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CN(CC)C3)cc1.

What is the InChIKey of 1-ethyl-3-[4-[6-ethyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea?

The InChIKey is ZFSGAFPUYWNQOM-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H30N6O2/c1-4-23-22(29)24-17-8-6-16(7-9-17)20-25-19-13-27(5-2)12-18(19)21(26-20)28-10-11-30-14-15(28)3/h6-9,15H,4-5,10-14H2,1-3H3,(H2,23,24,29)/t15-/m0/s1.

What are the key properties of 1-ethyl-3-[4-[6-ethyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea?

1-ethyl-3-[4-[6-ethyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea has a molecular weight of 410.52 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[4-[6-ethyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 46912386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).