[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone

C30H36FN9O3 — CID 59244613

About [4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone

[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone (PubChem CID 59244613) has the molecular formula C30H36FN9O3 and a molecular weight of 589.68 g/mol. Its IUPAC name is [4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
• PubChem CID: 59244613
• Molecular Formula: C30H36FN9O3
• Molecular Weight: 589.68 g/mol
• Exact Mass: 589.29
• IUPAC Name: [4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
• SMILES: Nc1ncc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)cc2F)cn1
• InChI: InChI=1S/C30H36FN9O3/c31-24-17-20(28(41)38-6-3-22(4-7-38)37-9-13-42-14-10-37)1-2-25(24)40-8-5-23-26(21-18-33-29(32)34-19-21)35-30(36-27(23)40)39-11-15-43-16-12-39/h1-2,17-19,22H,3-16H2,(H2,32,33,34)
• InChIKey: PWRPKODEPRHXSE-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 126.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.68
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?

The IUPAC name of [4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone (CID 59244613) is [4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone.

What is the SMILES notation for [4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?

The canonical SMILES for [4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone is Nc1ncc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)cc2F)cn1.

What is the InChIKey of [4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?

The InChIKey is PWRPKODEPRHXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN9O3/c31-24-17-20(28(41)38-6-3-22(4-7-38)37-9-13-42-14-10-37)1-2-25(24)40-8-5-23-26(21-18-33-29(32)34-19-21)35-30(36-27(23)40)39-11-15-43-16-12-39/h1-2,17-19,22H,3-16H2,(H2,32,33,34).

What are the key properties of [4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?

[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone has a molecular weight of 589.68 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 59244613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).