ethyl 7-[4-[4-[[8-anilino-9-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]purin-2-yl]amino]phenyl]piperazin-1-yl]heptanoate

C37H47N9O3 — CID 175189048

IUPACethyl 7-[4-[4-[[8-anilino-9-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]purin-2-yl]amino]phenyl]piperazin-1-yl]heptanoate
SMILESC=CC(=O)N1CC[C@H](n2c(Nc3ccccc3)nc3cnc(Nc4ccc(N5CCN(CCCCCCC(=O)OCC)CC5)cc4)nc32)C1
InChIInChI=1S/C37H47N9O3/c1-3-33(47)45-21-19-31(27-45)46-35-32(41-37(46)40-28-12-8-7-9-13-28)26-38-36(42-35)39-29-15-17-30(18-16-29)44-24-22-43(23-25-44)20-11-6-5-10-14-34(48)49-4-2/h3,7-9,12-13,15-18,26,31H,1,4-6,10-11,14,19-25,27H2,2H3,(H,40,41)(H,38,39,42)/t31-/m0/s1
InChIKeyHSSKEEHLRRTLLW-HKBQPEDESA-N
MW665.84 g/mol
LogP5.91
Rot. Bonds15

About ethyl 7-[4-[4-[[8-anilino-9-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]purin-2-yl]amino]phenyl]piperazin-1-yl]heptanoate

ethyl 7-[4-[4-[[8-anilino-9-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]purin-2-yl]amino]phenyl]piperazin-1-yl]heptanoate (PubChem CID 175189048) has the molecular formula C37H47N9O3 and a molecular weight of 665.84 g/mol. Its IUPAC name is ethyl 7-[4-[4-[[8-anilino-9-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]purin-2-yl]amino]phenyl]piperazin-1-yl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[4-[4-[[8-anilino-9-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]purin-2-yl]amino]phenyl]piperazin-1-yl]heptanoate
PubChem CID175189048
Molecular FormulaC37H47N9O3
Molecular Weight665.84 g/mol
Exact Mass665.38
IUPAC Nameethyl 7-[4-[4-[[8-anilino-9-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]purin-2-yl]amino]phenyl]piperazin-1-yl]heptanoate
SMILESC=CC(=O)N1CC[C@H](n2c(Nc3ccccc3)nc3cnc(Nc4ccc(N5CCN(CCCCCCC(=O)OCC)CC5)cc4)nc32)C1
InChIInChI=1S/C37H47N9O3/c1-3-33(47)45-21-19-31(27-45)46-35-32(41-37(46)40-28-12-8-7-9-13-28)26-38-36(42-35)39-29-15-17-30(18-16-29)44-24-22-43(23-25-44)20-11-6-5-10-14-34(48)49-4-2/h3,7-9,12-13,15-18,26,31H,1,4-6,10-11,14,19-25,27H2,2H3,(H,40,41)(H,38,39,42)/t31-/m0/s1
InChIKeyHSSKEEHLRRTLLW-HKBQPEDESA-N
XLogP5.91
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500665.84
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[4-[4-[[8-anilino-9-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]purin-2-yl]amino]phenyl]piperazin-1-yl]heptanoate?
The IUPAC name of ethyl 7-[4-[4-[[8-anilino-9-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]purin-2-yl]amino]phenyl]piperazin-1-yl]heptanoate (CID 175189048) is ethyl 7-[4-[4-[[8-anilino-9-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]purin-2-yl]amino]phenyl]piperazin-1-yl]heptanoate.
What is the SMILES notation for ethyl 7-[4-[4-[[8-anilino-9-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]purin-2-yl]amino]phenyl]piperazin-1-yl]heptanoate?
The canonical SMILES for ethyl 7-[4-[4-[[8-anilino-9-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]purin-2-yl]amino]phenyl]piperazin-1-yl]heptanoate is C=CC(=O)N1CC[C@H](n2c(Nc3ccccc3)nc3cnc(Nc4ccc(N5CCN(CCCCCCC(=O)OCC)CC5)cc4)nc32)C1.
What is the InChIKey of ethyl 7-[4-[4-[[8-anilino-9-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]purin-2-yl]amino]phenyl]piperazin-1-yl]heptanoate?
The InChIKey is HSSKEEHLRRTLLW-HKBQPEDESA-N. The full InChI is InChI=1S/C37H47N9O3/c1-3-33(47)45-21-19-31(27-45)46-35-32(41-37(46)40-28-12-8-7-9-13-28)26-38-36(42-35)39-29-15-17-30(18-16-29)44-24-22-43(23-25-44)20-11-6-5-10-14-34(48)49-4-2/h3,7-9,12-13,15-18,26,31H,1,4-6,10-11,14,19-25,27H2,2H3,(H,40,41)(H,38,39,42)/t31-/m0/s1.
What are the key properties of ethyl 7-[4-[4-[[8-anilino-9-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]purin-2-yl]amino]phenyl]piperazin-1-yl]heptanoate?
ethyl 7-[4-[4-[[8-anilino-9-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]purin-2-yl]amino]phenyl]piperazin-1-yl]heptanoate has a molecular weight of 665.84 g/mol, XLogP of 5.91, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[4-[4-[[8-anilino-9-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]purin-2-yl]amino]phenyl]piperazin-1-yl]heptanoate is sourced from PubChem (CID 175189048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).