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

C30H31FN10O2 — CID 59244642

About [4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-(4-pyridin-3-ylpiperazin-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-pyridin-3-ylpiperazin-1-yl)methanone (PubChem CID 59244642) has the molecular formula C30H31FN10O2 and a molecular weight of 582.64 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-pyridin-3-ylpiperazin-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-pyridin-3-ylpiperazin-1-yl)methanone
• PubChem CID: 59244642
• Molecular Formula: C30H31FN10O2
• Molecular Weight: 582.64 g/mol
• Exact Mass: 582.26
• IUPAC Name: [4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-(4-pyridin-3-ylpiperazin-1-yl)methanone
• SMILES: Nc1ncc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccc(C(=O)N3CCN(c4cccnc4)CC3)cc2F)cn1
• InChI: InChI=1S/C30H31FN10O2/c31-24-16-20(28(42)39-10-8-38(9-11-39)22-2-1-6-33-19-22)3-4-25(24)41-7-5-23-26(21-17-34-29(32)35-18-21)36-30(37-27(23)41)40-12-14-43-15-13-40/h1-4,6,16-19H,5,7-15H2,(H2,32,34,35)
• InChIKey: QOVPDNPUPKILOK-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 129.73 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	582.64
LogP ≤ 5	2.54
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-pyridin-3-ylpiperazin-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-pyridin-3-ylpiperazin-1-yl)methanone (CID 59244642) is [4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-(4-pyridin-3-ylpiperazin-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-pyridin-3-ylpiperazin-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-pyridin-3-ylpiperazin-1-yl)methanone is Nc1ncc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccc(C(=O)N3CCN(c4cccnc4)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-pyridin-3-ylpiperazin-1-yl)methanone?

The InChIKey is QOVPDNPUPKILOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN10O2/c31-24-16-20(28(42)39-10-8-38(9-11-39)22-2-1-6-33-19-22)3-4-25(24)41-7-5-23-26(21-17-34-29(32)35-18-21)36-30(37-27(23)41)40-12-14-43-15-13-40/h1-4,6,16-19H,5,7-15H2,(H2,32,34,35).

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-pyridin-3-ylpiperazin-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-pyridin-3-ylpiperazin-1-yl)methanone has a molecular weight of 582.64 g/mol, XLogP of 2.54, 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-pyridin-3-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 59244642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).