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

C31H33FN10O2 — CID 59244707

About [4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-[4-(pyridin-4-ylmethyl)piperazin-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-4-ylmethyl)piperazin-1-yl]methanone (PubChem CID 59244707) has the molecular formula C31H33FN10O2 and a molecular weight of 596.67 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-4-ylmethyl)piperazin-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-4-ylmethyl)piperazin-1-yl]methanone
• PubChem CID: 59244707
• Molecular Formula: C31H33FN10O2
• Molecular Weight: 596.67 g/mol
• Exact Mass: 596.28
• 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-4-ylmethyl)piperazin-1-yl]methanone
• SMILES: Nc1ncc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccc(C(=O)N3CCN(Cc4ccncc4)CC3)cc2F)cn1
• InChI: InChI=1S/C31H33FN10O2/c32-25-17-22(29(43)40-11-9-39(10-12-40)20-21-3-6-34-7-4-21)1-2-26(25)42-8-5-24-27(23-18-35-30(33)36-19-23)37-31(38-28(24)42)41-13-15-44-16-14-41/h1-4,6-7,17-19H,5,8-16,20H2,(H2,33,35,36)
• InChIKey: HMUSUTAFHSCFQP-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 129.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.67
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-4-ylmethyl)piperazin-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-4-ylmethyl)piperazin-1-yl]methanone (CID 59244707) is [4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-[4-(pyridin-4-ylmethyl)piperazin-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-4-ylmethyl)piperazin-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-4-ylmethyl)piperazin-1-yl]methanone is Nc1ncc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccc(C(=O)N3CCN(Cc4ccncc4)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-4-ylmethyl)piperazin-1-yl]methanone?

The InChIKey is HMUSUTAFHSCFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN10O2/c32-25-17-22(29(43)40-11-9-39(10-12-40)20-21-3-6-34-7-4-21)1-2-26(25)42-8-5-24-27(23-18-35-30(33)36-19-23)37-31(38-28(24)42)41-13-15-44-16-14-41/h1-4,6-7,17-19H,5,8-16,20H2,(H2,33,35,36).

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-4-ylmethyl)piperazin-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-4-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 596.67 g/mol, XLogP of 2.54, 6 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-4-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 59244707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).