ethane;ethylbenzene;1-[5-ethyl-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methylbutan-1-one;methanol

C29H48N4O3 — CID 144592196

About ethane;ethylbenzene;1-[5-ethyl-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methylbutan-1-one;methanol

ethane;ethylbenzene;1-[5-ethyl-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methylbutan-1-one;methanol (PubChem CID 144592196) has the molecular formula C29H48N4O3 and a molecular weight of 500.73 g/mol. Its IUPAC name is ethane;ethylbenzene;1-[5-ethyl-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methylbutan-1-one;methanol.

Molecular Properties

• Compound Name: ethane;ethylbenzene;1-[5-ethyl-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methylbutan-1-one;methanol
• PubChem CID: 144592196
• Molecular Formula: C29H48N4O3
• Molecular Weight: 500.73 g/mol
• Exact Mass: 500.37
• IUPAC Name: ethane;ethylbenzene;1-[5-ethyl-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methylbutan-1-one;methanol
• SMILES: CC.CCC(C)C(=O)N1Cc2nc(NC3CCOCC3)ncc2C1CC.CCc1ccccc1.CO
• InChI: InChI=1S/C18H28N4O2.C8H10.C2H6.CH4O/c1-4-12(3)17(23)22-11-15-14(16(22)5-2)10-19-18(21-15)20-13-6-8-24-9-7-13;1-2-8-6-4-3-5-7-8;2*1-2/h10,12-13,16H,4-9,11H2,1-3H3,(H,19,20,21);3-7H,2H2,1H3;1-2H3;2H,1H3
• InChIKey: ZSHDJJUPSDGWJZ-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 87.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.73
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethane;ethylbenzene;1-[5-ethyl-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methylbutan-1-one;methanol?

The IUPAC name of ethane;ethylbenzene;1-[5-ethyl-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methylbutan-1-one;methanol (CID 144592196) is ethane;ethylbenzene;1-[5-ethyl-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methylbutan-1-one;methanol.

What is the SMILES notation for ethane;ethylbenzene;1-[5-ethyl-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methylbutan-1-one;methanol?

The canonical SMILES for ethane;ethylbenzene;1-[5-ethyl-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methylbutan-1-one;methanol is CC.CCC(C)C(=O)N1Cc2nc(NC3CCOCC3)ncc2C1CC.CCc1ccccc1.CO.

What is the InChIKey of ethane;ethylbenzene;1-[5-ethyl-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methylbutan-1-one;methanol?

The InChIKey is ZSHDJJUPSDGWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2.C8H10.C2H6.CH4O/c1-4-12(3)17(23)22-11-15-14(16(22)5-2)10-19-18(21-15)20-13-6-8-24-9-7-13;1-2-8-6-4-3-5-7-8;2*1-2/h10,12-13,16H,4-9,11H2,1-3H3,(H,19,20,21);3-7H,2H2,1H3;1-2H3;2H,1H3.

What are the key properties of ethane;ethylbenzene;1-[5-ethyl-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methylbutan-1-one;methanol?

ethane;ethylbenzene;1-[5-ethyl-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methylbutan-1-one;methanol has a molecular weight of 500.73 g/mol, XLogP of 5.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;ethylbenzene;1-[5-ethyl-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methylbutan-1-one;methanol is sourced from PubChem (CID 144592196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).