(3R)-3-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]pyrrolidine-1-carboxamide

C29H32N8O3 — CID 159105809

About (3R)-3-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]pyrrolidine-1-carboxamide

(3R)-3-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]pyrrolidine-1-carboxamide (PubChem CID 159105809) has the molecular formula C29H32N8O3 and a molecular weight of 540.63 g/mol. Its IUPAC name is (3R)-3-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (3R)-3-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]pyrrolidine-1-carboxamide
• PubChem CID: 159105809
• Molecular Formula: C29H32N8O3
• Molecular Weight: 540.63 g/mol
• Exact Mass: 540.26
• IUPAC Name: (3R)-3-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]pyrrolidine-1-carboxamide
• SMILES: N#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1O[C@@H]1CCN(C(N)=O)C1
• InChI: InChI=1S/C29H32N8O3/c30-16-21-15-20(1-6-26(21)40-25-8-10-37(17-25)29(31)38)28-32-9-7-27(34-28)33-22-2-4-23(5-3-22)35-11-13-36(14-12-35)24-18-39-19-24/h1-7,9,15,24-25H,8,10-14,17-19H2,(H2,31,38)(H,32,33,34)/t25-/m1/s1
• InChIKey: DPYASBIZOJMGGM-RUZDIDTESA-N
• XLogP: 2.81
• TPSA: 132.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.63
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]pyrrolidine-1-carboxamide?

The IUPAC name of (3R)-3-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]pyrrolidine-1-carboxamide (CID 159105809) is (3R)-3-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]pyrrolidine-1-carboxamide.

What is the SMILES notation for (3R)-3-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]pyrrolidine-1-carboxamide?

The canonical SMILES for (3R)-3-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]pyrrolidine-1-carboxamide is N#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1O[C@@H]1CCN(C(N)=O)C1.

What is the InChIKey of (3R)-3-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]pyrrolidine-1-carboxamide?

The InChIKey is DPYASBIZOJMGGM-RUZDIDTESA-N. The full InChI is InChI=1S/C29H32N8O3/c30-16-21-15-20(1-6-26(21)40-25-8-10-37(17-25)29(31)38)28-32-9-7-27(34-28)33-22-2-4-23(5-3-22)35-11-13-36(14-12-35)24-18-39-19-24/h1-7,9,15,24-25H,8,10-14,17-19H2,(H2,31,38)(H,32,33,34)/t25-/m1/s1.

What are the key properties of (3R)-3-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]pyrrolidine-1-carboxamide?

(3R)-3-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]pyrrolidine-1-carboxamide has a molecular weight of 540.63 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]pyrrolidine-1-carboxamide is sourced from PubChem (CID 159105809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).