7-[2-fluoro-4-(1-methylpyrrol-2-yl)phenyl]-4-(1-methylpiperidin-4-yl)oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine;propan-2-yl formate

C27H34FN5O3 — CID 143611857

About 7-[2-fluoro-4-(1-methylpyrrol-2-yl)phenyl]-4-(1-methylpiperidin-4-yl)oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine;propan-2-yl formate

7-[2-fluoro-4-(1-methylpyrrol-2-yl)phenyl]-4-(1-methylpiperidin-4-yl)oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine;propan-2-yl formate (PubChem CID 143611857) has the molecular formula C27H34FN5O3 and a molecular weight of 495.60 g/mol. Its IUPAC name is 7-[2-fluoro-4-(1-methylpyrrol-2-yl)phenyl]-4-(1-methylpiperidin-4-yl)oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine;propan-2-yl formate.

Molecular Properties

• Compound Name: 7-[2-fluoro-4-(1-methylpyrrol-2-yl)phenyl]-4-(1-methylpiperidin-4-yl)oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine;propan-2-yl formate
• PubChem CID: 143611857
• Molecular Formula: C27H34FN5O3
• Molecular Weight: 495.60 g/mol
• Exact Mass: 495.26
• IUPAC Name: 7-[2-fluoro-4-(1-methylpyrrol-2-yl)phenyl]-4-(1-methylpiperidin-4-yl)oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine;propan-2-yl formate
• SMILES: CC(C)OC=O.CN1CCC(Oc2ncnc3c2CCN3c2ccc(-c3cccn3C)cc2F)CC1
• InChI: InChI=1S/C23H26FN5O.C4H8O2/c1-27-11-7-17(8-12-27)30-23-18-9-13-29(22(18)25-15-26-23)21-6-5-16(14-19(21)24)20-4-3-10-28(20)2;1-4(2)6-3-5/h3-6,10,14-15,17H,7-9,11-13H2,1-2H3;3-4H,1-2H3
• InChIKey: SRZQTPVIVHMEAY-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 72.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.60
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[2-fluoro-4-(1-methylpyrrol-2-yl)phenyl]-4-(1-methylpiperidin-4-yl)oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine;propan-2-yl formate?

The IUPAC name of 7-[2-fluoro-4-(1-methylpyrrol-2-yl)phenyl]-4-(1-methylpiperidin-4-yl)oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine;propan-2-yl formate (CID 143611857) is 7-[2-fluoro-4-(1-methylpyrrol-2-yl)phenyl]-4-(1-methylpiperidin-4-yl)oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine;propan-2-yl formate.

What is the SMILES notation for 7-[2-fluoro-4-(1-methylpyrrol-2-yl)phenyl]-4-(1-methylpiperidin-4-yl)oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine;propan-2-yl formate?

The canonical SMILES for 7-[2-fluoro-4-(1-methylpyrrol-2-yl)phenyl]-4-(1-methylpiperidin-4-yl)oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine;propan-2-yl formate is CC(C)OC=O.CN1CCC(Oc2ncnc3c2CCN3c2ccc(-c3cccn3C)cc2F)CC1.

What is the InChIKey of 7-[2-fluoro-4-(1-methylpyrrol-2-yl)phenyl]-4-(1-methylpiperidin-4-yl)oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine;propan-2-yl formate?

The InChIKey is SRZQTPVIVHMEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O.C4H8O2/c1-27-11-7-17(8-12-27)30-23-18-9-13-29(22(18)25-15-26-23)21-6-5-16(14-19(21)24)20-4-3-10-28(20)2;1-4(2)6-3-5/h3-6,10,14-15,17H,7-9,11-13H2,1-2H3;3-4H,1-2H3.

What are the key properties of 7-[2-fluoro-4-(1-methylpyrrol-2-yl)phenyl]-4-(1-methylpiperidin-4-yl)oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine;propan-2-yl formate?

7-[2-fluoro-4-(1-methylpyrrol-2-yl)phenyl]-4-(1-methylpiperidin-4-yl)oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine;propan-2-yl formate has a molecular weight of 495.60 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-fluoro-4-(1-methylpyrrol-2-yl)phenyl]-4-(1-methylpiperidin-4-yl)oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine;propan-2-yl formate is sourced from PubChem (CID 143611857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).