[3-[4-(2-aminopyrimidin-5-yl)-7-ethyl-6-morpholin-4-yl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl]-4-chlorophenyl]-morpholin-4-ylmethanone

C28H32ClN7O3 — CID 147948649

About [3-[4-(2-aminopyrimidin-5-yl)-7-ethyl-6-morpholin-4-yl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl]-4-chlorophenyl]-morpholin-4-ylmethanone

[3-[4-(2-aminopyrimidin-5-yl)-7-ethyl-6-morpholin-4-yl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl]-4-chlorophenyl]-morpholin-4-ylmethanone (PubChem CID 147948649) has the molecular formula C28H32ClN7O3 and a molecular weight of 550.06 g/mol. Its IUPAC name is [3-[4-(2-aminopyrimidin-5-yl)-7-ethyl-6-morpholin-4-yl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl]-4-chlorophenyl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [3-[4-(2-aminopyrimidin-5-yl)-7-ethyl-6-morpholin-4-yl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl]-4-chlorophenyl]-morpholin-4-ylmethanone
• PubChem CID: 147948649
• Molecular Formula: C28H32ClN7O3
• Molecular Weight: 550.06 g/mol
• Exact Mass: 549.23
• IUPAC Name: [3-[4-(2-aminopyrimidin-5-yl)-7-ethyl-6-morpholin-4-yl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl]-4-chlorophenyl]-morpholin-4-ylmethanone
• SMILES: CCc1c(N2CCOCC2)nc(-c2cnc(N)nc2)c2c1N(c1cc(C(=O)N3CCOCC3)ccc1Cl)CC2
• InChI: InChI=1S/C28H32ClN7O3/c1-2-20-25-21(24(19-16-31-28(30)32-17-19)33-26(20)34-7-11-38-12-8-34)5-6-36(25)23-15-18(3-4-22(23)29)27(37)35-9-13-39-14-10-35/h3-4,15-17H,2,5-14H2,1H3,(H2,30,31,32)
• InChIKey: INECWFZBHHJDFA-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 109.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.06
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[4-(2-aminopyrimidin-5-yl)-7-ethyl-6-morpholin-4-yl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl]-4-chlorophenyl]-morpholin-4-ylmethanone?

The IUPAC name of [3-[4-(2-aminopyrimidin-5-yl)-7-ethyl-6-morpholin-4-yl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl]-4-chlorophenyl]-morpholin-4-ylmethanone (CID 147948649) is [3-[4-(2-aminopyrimidin-5-yl)-7-ethyl-6-morpholin-4-yl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl]-4-chlorophenyl]-morpholin-4-ylmethanone.

What is the SMILES notation for [3-[4-(2-aminopyrimidin-5-yl)-7-ethyl-6-morpholin-4-yl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl]-4-chlorophenyl]-morpholin-4-ylmethanone?

The canonical SMILES for [3-[4-(2-aminopyrimidin-5-yl)-7-ethyl-6-morpholin-4-yl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl]-4-chlorophenyl]-morpholin-4-ylmethanone is CCc1c(N2CCOCC2)nc(-c2cnc(N)nc2)c2c1N(c1cc(C(=O)N3CCOCC3)ccc1Cl)CC2.

What is the InChIKey of [3-[4-(2-aminopyrimidin-5-yl)-7-ethyl-6-morpholin-4-yl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl]-4-chlorophenyl]-morpholin-4-ylmethanone?

The InChIKey is INECWFZBHHJDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN7O3/c1-2-20-25-21(24(19-16-31-28(30)32-17-19)33-26(20)34-7-11-38-12-8-34)5-6-36(25)23-15-18(3-4-22(23)29)27(37)35-9-13-39-14-10-35/h3-4,15-17H,2,5-14H2,1H3,(H2,30,31,32).

What are the key properties of [3-[4-(2-aminopyrimidin-5-yl)-7-ethyl-6-morpholin-4-yl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl]-4-chlorophenyl]-morpholin-4-ylmethanone?

[3-[4-(2-aminopyrimidin-5-yl)-7-ethyl-6-morpholin-4-yl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl]-4-chlorophenyl]-morpholin-4-ylmethanone has a molecular weight of 550.06 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-(2-aminopyrimidin-5-yl)-7-ethyl-6-morpholin-4-yl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl]-4-chlorophenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 147948649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).