(3S)-4-[(3R)-3-[2-(6-amino-5-methoxy-2-pyridinyl)ethyl]pyrrolidin-1-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)-5-piperazin-1-ylphenyl]butanal

C31H43N7O2 — CID 178049752

About (3S)-4-[(3R)-3-[2-(6-amino-5-methoxy-2-pyridinyl)ethyl]pyrrolidin-1-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)-5-piperazin-1-ylphenyl]butanal

(3S)-4-[(3R)-3-[2-(6-amino-5-methoxy-2-pyridinyl)ethyl]pyrrolidin-1-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)-5-piperazin-1-ylphenyl]butanal (PubChem CID 178049752) has the molecular formula C31H43N7O2 and a molecular weight of 545.73 g/mol. Its IUPAC name is (3S)-4-[(3R)-3-[2-(6-amino-5-methoxy-2-pyridinyl)ethyl]pyrrolidin-1-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)-5-piperazin-1-ylphenyl]butanal.

Molecular Properties

• Compound Name: (3S)-4-[(3R)-3-[2-(6-amino-5-methoxy-2-pyridinyl)ethyl]pyrrolidin-1-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)-5-piperazin-1-ylphenyl]butanal
• PubChem CID: 178049752
• Molecular Formula: C31H43N7O2
• Molecular Weight: 545.73 g/mol
• Exact Mass: 545.35
• IUPAC Name: (3S)-4-[(3R)-3-[2-(6-amino-5-methoxy-2-pyridinyl)ethyl]pyrrolidin-1-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)-5-piperazin-1-ylphenyl]butanal
• SMILES: COc1ccc(CC[C@@H]2CCN(C[C@@H](CC=O)c3cc(N4CCNCC4)cc(-n4nc(C)cc4C)c3)C2)nc1N
• InChI: InChI=1S/C31H43N7O2/c1-22-16-23(2)38(35-22)29-18-26(17-28(19-29)37-13-10-33-11-14-37)25(9-15-39)21-36-12-8-24(20-36)4-5-27-6-7-30(40-3)31(32)34-27/h6-7,15-19,24-25,33H,4-5,8-14,20-21H2,1-3H3,(H2,32,34)/t24-,25-/m1/s1
• InChIKey: PVRRWJBLTLCIKY-JWQCQUIFSA-N
• XLogP: 3.51
• TPSA: 101.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.73
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(3R)-3-[2-(6-amino-5-methoxy-2-pyridinyl)ethyl]pyrrolidin-1-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)-5-piperazin-1-ylphenyl]butanal?

The IUPAC name of (3S)-4-[(3R)-3-[2-(6-amino-5-methoxy-2-pyridinyl)ethyl]pyrrolidin-1-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)-5-piperazin-1-ylphenyl]butanal (CID 178049752) is (3S)-4-[(3R)-3-[2-(6-amino-5-methoxy-2-pyridinyl)ethyl]pyrrolidin-1-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)-5-piperazin-1-ylphenyl]butanal.

What is the SMILES notation for (3S)-4-[(3R)-3-[2-(6-amino-5-methoxy-2-pyridinyl)ethyl]pyrrolidin-1-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)-5-piperazin-1-ylphenyl]butanal?

The canonical SMILES for (3S)-4-[(3R)-3-[2-(6-amino-5-methoxy-2-pyridinyl)ethyl]pyrrolidin-1-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)-5-piperazin-1-ylphenyl]butanal is COc1ccc(CC[C@@H]2CCN(C[C@@H](CC=O)c3cc(N4CCNCC4)cc(-n4nc(C)cc4C)c3)C2)nc1N.

What is the InChIKey of (3S)-4-[(3R)-3-[2-(6-amino-5-methoxy-2-pyridinyl)ethyl]pyrrolidin-1-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)-5-piperazin-1-ylphenyl]butanal?

The InChIKey is PVRRWJBLTLCIKY-JWQCQUIFSA-N. The full InChI is InChI=1S/C31H43N7O2/c1-22-16-23(2)38(35-22)29-18-26(17-28(19-29)37-13-10-33-11-14-37)25(9-15-39)21-36-12-8-24(20-36)4-5-27-6-7-30(40-3)31(32)34-27/h6-7,15-19,24-25,33H,4-5,8-14,20-21H2,1-3H3,(H2,32,34)/t24-,25-/m1/s1.

What are the key properties of (3S)-4-[(3R)-3-[2-(6-amino-5-methoxy-2-pyridinyl)ethyl]pyrrolidin-1-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)-5-piperazin-1-ylphenyl]butanal?

(3S)-4-[(3R)-3-[2-(6-amino-5-methoxy-2-pyridinyl)ethyl]pyrrolidin-1-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)-5-piperazin-1-ylphenyl]butanal has a molecular weight of 545.73 g/mol, XLogP of 3.51, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[(3R)-3-[2-(6-amino-5-methoxy-2-pyridinyl)ethyl]pyrrolidin-1-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)-5-piperazin-1-ylphenyl]butanal is sourced from PubChem (CID 178049752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).