(2R)-1-[4-[2-[4-[4-[(2S)-2-aminopropanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide

C28H34N8O2 — CID 69023726

About (2R)-1-[4-[2-[4-[4-[(2S)-2-aminopropanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide

(2R)-1-[4-[2-[4-[4-[(2S)-2-aminopropanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 69023726) has the molecular formula C28H34N8O2 and a molecular weight of 514.63 g/mol. Its IUPAC name is (2R)-1-[4-[2-[4-[4-[(2S)-2-aminopropanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-[4-[2-[4-[4-[(2S)-2-aminopropanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 69023726
• Molecular Formula: C28H34N8O2
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.28
• IUPAC Name: (2R)-1-[4-[2-[4-[4-[(2S)-2-aminopropanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
• SMILES: C[C@H](N)C(=O)N1CCN(c2ccc(Nc3nccc(-c4ccc(N5CCC[C@@H]5C(N)=O)cc4)n3)cc2)CC1
• InChI: InChI=1S/C28H34N8O2/c1-19(29)27(38)35-17-15-34(16-18-35)22-10-6-21(7-11-22)32-28-31-13-12-24(33-28)20-4-8-23(9-5-20)36-14-2-3-25(36)26(30)37/h4-13,19,25H,2-3,14-18,29H2,1H3,(H2,30,37)(H,31,32,33)/t19-,25+/m0/s1
• InChIKey: SZYABFIZWUBZSF-UQBPGWFLSA-N
• XLogP: 2.34
• TPSA: 133.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[2-[4-[4-[(2S)-2-aminopropanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R)-1-[4-[2-[4-[4-[(2S)-2-aminopropanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide (CID 69023726) is (2R)-1-[4-[2-[4-[4-[(2S)-2-aminopropanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-1-[4-[2-[4-[4-[(2S)-2-aminopropanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-1-[4-[2-[4-[4-[(2S)-2-aminopropanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide is C[C@H](N)C(=O)N1CCN(c2ccc(Nc3nccc(-c4ccc(N5CCC[C@@H]5C(N)=O)cc4)n3)cc2)CC1.

What is the InChIKey of (2R)-1-[4-[2-[4-[4-[(2S)-2-aminopropanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide?

The InChIKey is SZYABFIZWUBZSF-UQBPGWFLSA-N. The full InChI is InChI=1S/C28H34N8O2/c1-19(29)27(38)35-17-15-34(16-18-35)22-10-6-21(7-11-22)32-28-31-13-12-24(33-28)20-4-8-23(9-5-20)36-14-2-3-25(36)26(30)37/h4-13,19,25H,2-3,14-18,29H2,1H3,(H2,30,37)(H,31,32,33)/t19-,25+/m0/s1.

What are the key properties of (2R)-1-[4-[2-[4-[4-[(2S)-2-aminopropanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide?

(2R)-1-[4-[2-[4-[4-[(2S)-2-aminopropanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 514.63 g/mol, XLogP of 2.34, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-[2-[4-[4-[(2S)-2-aminopropanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 69023726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).