3-[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-4-pyridinyl]propan-1-ol

C25H21ClFN7O2 — CID 155287936

About 3-[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-4-pyridinyl]propan-1-ol

3-[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-4-pyridinyl]propan-1-ol (PubChem CID 155287936) has the molecular formula C25H21ClFN7O2 and a molecular weight of 505.94 g/mol. Its IUPAC name is 3-[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-4-pyridinyl]propan-1-ol.

Molecular Properties

• Compound Name: 3-[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-4-pyridinyl]propan-1-ol
• PubChem CID: 155287936
• Molecular Formula: C25H21ClFN7O2
• Molecular Weight: 505.94 g/mol
• Exact Mass: 505.14
• IUPAC Name: 3-[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-4-pyridinyl]propan-1-ol
• SMILES: Cc1ccnc(Oc2ccc(-c3c(-c4cnc(Cl)cc4CCCO)[nH]c4ncnc(N)c34)cc2F)n1
• InChI: InChI=1S/C25H21ClFN7O2/c1-13-6-7-29-25(33-13)36-18-5-4-15(9-17(18)27)20-21-23(28)31-12-32-24(21)34-22(20)16-11-30-19(26)10-14(16)3-2-8-35/h4-7,9-12,35H,2-3,8H2,1H3,(H3,28,31,32,34)
• InChIKey: WJSSGPISMQRVFQ-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 135.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.94
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-4-pyridinyl]propan-1-ol?

The IUPAC name of 3-[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-4-pyridinyl]propan-1-ol (CID 155287936) is 3-[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-4-pyridinyl]propan-1-ol.

What is the SMILES notation for 3-[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-4-pyridinyl]propan-1-ol?

The canonical SMILES for 3-[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-4-pyridinyl]propan-1-ol is Cc1ccnc(Oc2ccc(-c3c(-c4cnc(Cl)cc4CCCO)[nH]c4ncnc(N)c34)cc2F)n1.

What is the InChIKey of 3-[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-4-pyridinyl]propan-1-ol?

The InChIKey is WJSSGPISMQRVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN7O2/c1-13-6-7-29-25(33-13)36-18-5-4-15(9-17(18)27)20-21-23(28)31-12-32-24(21)34-22(20)16-11-30-19(26)10-14(16)3-2-8-35/h4-7,9-12,35H,2-3,8H2,1H3,(H3,28,31,32,34).

What are the key properties of 3-[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-4-pyridinyl]propan-1-ol?

3-[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-4-pyridinyl]propan-1-ol has a molecular weight of 505.94 g/mol, XLogP of 4.88, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-4-pyridinyl]propan-1-ol is sourced from PubChem (CID 155287936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).