2-[(3S)-3-[[(3-pyridin-4-yl-1H-indazol-5-yl)amino]methoxymethyl]pyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone

C34H37N9O2 — CID 143815086

About 2-[(3S)-3-[[(3-pyridin-4-yl-1H-indazol-5-yl)amino]methoxymethyl]pyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone

2-[(3S)-3-[[(3-pyridin-4-yl-1H-indazol-5-yl)amino]methoxymethyl]pyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone (PubChem CID 143815086) has the molecular formula C34H37N9O2 and a molecular weight of 603.73 g/mol. Its IUPAC name is 2-[(3S)-3-[[(3-pyridin-4-yl-1H-indazol-5-yl)amino]methoxymethyl]pyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(3S)-3-[[(3-pyridin-4-yl-1H-indazol-5-yl)amino]methoxymethyl]pyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone
• PubChem CID: 143815086
• Molecular Formula: C34H37N9O2
• Molecular Weight: 603.73 g/mol
• Exact Mass: 603.31
• IUPAC Name: 2-[(3S)-3-[[(3-pyridin-4-yl-1H-indazol-5-yl)amino]methoxymethyl]pyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone
• SMILES: O=C(CN1CC[C@H](COCNc2ccc3[nH]nc(-c4ccncc4)c3c2)C1)N1CCN(c2ccc(-c3ncccn3)cc2)CC1
• InChI: InChI=1S/C34H37N9O2/c44-32(43-18-16-42(17-19-43)29-5-2-27(3-6-29)34-36-11-1-12-37-34)22-41-15-10-25(21-41)23-45-24-38-28-4-7-31-30(20-28)33(40-39-31)26-8-13-35-14-9-26/h1-9,11-14,20,25,38H,10,15-19,21-24H2,(H,39,40)/t25-/m0/s1
• InChIKey: VIKGFORLVLDPGW-VWLOTQADSA-N
• XLogP: 4.14
• TPSA: 115.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.73
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[[(3-pyridin-4-yl-1H-indazol-5-yl)amino]methoxymethyl]pyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone?

The IUPAC name of 2-[(3S)-3-[[(3-pyridin-4-yl-1H-indazol-5-yl)amino]methoxymethyl]pyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone (CID 143815086) is 2-[(3S)-3-[[(3-pyridin-4-yl-1H-indazol-5-yl)amino]methoxymethyl]pyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[(3S)-3-[[(3-pyridin-4-yl-1H-indazol-5-yl)amino]methoxymethyl]pyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone?

The canonical SMILES for 2-[(3S)-3-[[(3-pyridin-4-yl-1H-indazol-5-yl)amino]methoxymethyl]pyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone is O=C(CN1CC[C@H](COCNc2ccc3[nH]nc(-c4ccncc4)c3c2)C1)N1CCN(c2ccc(-c3ncccn3)cc2)CC1.

What is the InChIKey of 2-[(3S)-3-[[(3-pyridin-4-yl-1H-indazol-5-yl)amino]methoxymethyl]pyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone?

The InChIKey is VIKGFORLVLDPGW-VWLOTQADSA-N. The full InChI is InChI=1S/C34H37N9O2/c44-32(43-18-16-42(17-19-43)29-5-2-27(3-6-29)34-36-11-1-12-37-34)22-41-15-10-25(21-41)23-45-24-38-28-4-7-31-30(20-28)33(40-39-31)26-8-13-35-14-9-26/h1-9,11-14,20,25,38H,10,15-19,21-24H2,(H,39,40)/t25-/m0/s1.

What are the key properties of 2-[(3S)-3-[[(3-pyridin-4-yl-1H-indazol-5-yl)amino]methoxymethyl]pyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone?

2-[(3S)-3-[[(3-pyridin-4-yl-1H-indazol-5-yl)amino]methoxymethyl]pyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone has a molecular weight of 603.73 g/mol, XLogP of 4.14, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-[[(3-pyridin-4-yl-1H-indazol-5-yl)amino]methoxymethyl]pyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 143815086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).