ethyl 2-[(3S)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]acetate

C30H36FN9O2 — CID 162661572

About ethyl 2-[(3S)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]acetate

ethyl 2-[(3S)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]acetate (PubChem CID 162661572) has the molecular formula C30H36FN9O2 and a molecular weight of 573.68 g/mol. Its IUPAC name is ethyl 2-[(3S)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(3S)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]acetate
• PubChem CID: 162661572
• Molecular Formula: C30H36FN9O2
• Molecular Weight: 573.68 g/mol
• Exact Mass: 573.30
• IUPAC Name: ethyl 2-[(3S)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]acetate
• SMILES: CCOC(=O)CN1CC[C@H](n2c(Nc3ccc(F)cc3)nc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)C1
• InChI: InChI=1S/C30H36FN9O2/c1-3-42-27(41)20-38-13-12-25(19-38)40-28-26(35-30(40)34-23-6-4-21(31)5-7-23)18-32-29(36-28)33-22-8-10-24(11-9-22)39-16-14-37(2)15-17-39/h4-11,18,25H,3,12-17,19-20H2,1-2H3,(H,34,35)(H,32,33,36)/t25-/m0/s1
• InChIKey: BROIYAQLTPUOLM-VWLOTQADSA-N
• XLogP: 4.01
• TPSA: 103.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.68
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]acetate?

The IUPAC name of ethyl 2-[(3S)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]acetate (CID 162661572) is ethyl 2-[(3S)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]acetate.

What is the SMILES notation for ethyl 2-[(3S)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]acetate?

The canonical SMILES for ethyl 2-[(3S)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]acetate is CCOC(=O)CN1CC[C@H](n2c(Nc3ccc(F)cc3)nc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)C1.

What is the InChIKey of ethyl 2-[(3S)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]acetate?

The InChIKey is BROIYAQLTPUOLM-VWLOTQADSA-N. The full InChI is InChI=1S/C30H36FN9O2/c1-3-42-27(41)20-38-13-12-25(19-38)40-28-26(35-30(40)34-23-6-4-21(31)5-7-23)18-32-29(36-28)33-22-8-10-24(11-9-22)39-16-14-37(2)15-17-39/h4-11,18,25H,3,12-17,19-20H2,1-2H3,(H,34,35)(H,32,33,36)/t25-/m0/s1.

What are the key properties of ethyl 2-[(3S)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]acetate?

ethyl 2-[(3S)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]acetate has a molecular weight of 573.68 g/mol, XLogP of 4.01, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3S)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]acetate is sourced from PubChem (CID 162661572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).