3-[3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(4-ethylpiperazin-1-yl)propan-1-one

C29H37N9O2 — CID 59244278

About 3-[3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(4-ethylpiperazin-1-yl)propan-1-one

3-[3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(4-ethylpiperazin-1-yl)propan-1-one (PubChem CID 59244278) has the molecular formula C29H37N9O2 and a molecular weight of 543.68 g/mol. Its IUPAC name is 3-[3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(4-ethylpiperazin-1-yl)propan-1-one.

Molecular Properties

• Compound Name: 3-[3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
• PubChem CID: 59244278
• Molecular Formula: C29H37N9O2
• Molecular Weight: 543.68 g/mol
• Exact Mass: 543.31
• IUPAC Name: 3-[3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
• SMILES: CCN1CCN(C(=O)CCc2cccc(N3CCc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)c2)CC1
• InChI: InChI=1S/C29H37N9O2/c1-2-35-10-12-36(13-11-35)25(39)7-6-21-4-3-5-23(18-21)38-9-8-24-26(22-19-31-28(30)32-20-22)33-29(34-27(24)38)37-14-16-40-17-15-37/h3-5,18-20H,2,6-17H2,1H3,(H2,30,31,32)
• InChIKey: GZDPEXYJANCDCU-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 116.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.68
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(4-ethylpiperazin-1-yl)propan-1-one?

The IUPAC name of 3-[3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(4-ethylpiperazin-1-yl)propan-1-one (CID 59244278) is 3-[3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(4-ethylpiperazin-1-yl)propan-1-one.

What is the SMILES notation for 3-[3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(4-ethylpiperazin-1-yl)propan-1-one?

The canonical SMILES for 3-[3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(4-ethylpiperazin-1-yl)propan-1-one is CCN1CCN(C(=O)CCc2cccc(N3CCc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)c2)CC1.

What is the InChIKey of 3-[3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(4-ethylpiperazin-1-yl)propan-1-one?

The InChIKey is GZDPEXYJANCDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N9O2/c1-2-35-10-12-36(13-11-35)25(39)7-6-21-4-3-5-23(18-21)38-9-8-24-26(22-19-31-28(30)32-20-22)33-29(34-27(24)38)37-14-16-40-17-15-37/h3-5,18-20H,2,6-17H2,1H3,(H2,30,31,32).

What are the key properties of 3-[3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(4-ethylpiperazin-1-yl)propan-1-one?

3-[3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(4-ethylpiperazin-1-yl)propan-1-one has a molecular weight of 543.68 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(4-ethylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 59244278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).