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

C28H33N9O — CID 162644866

IUPAC1-[(3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@H](n2c(Nc3ccccc3)nc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)C1
InChIInChI=1S/C28H33N9O/c1-20(38)36-13-12-24(19-36)37-26-25(32-28(37)31-21-6-4-3-5-7-21)18-29-27(33-26)30-22-8-10-23(11-9-22)35-16-14-34(2)15-17-35/h3-11,18,24H,12-17,19H2,1-2H3,(H,31,32)(H,29,30,33)/t24-/m0/s1
InChIKeySDHKDSAWFNPKBY-DEOSSOPVSA-N
MW511.63 g/mol
LogP3.86
Rot. Bonds6

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

1-[(3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]ethanone (PubChem CID 162644866) has the molecular formula C28H33N9O and a molecular weight of 511.63 g/mol. Its IUPAC name is 1-[(3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]ethanone
PubChem CID162644866
Molecular FormulaC28H33N9O
Molecular Weight511.63 g/mol
Exact Mass511.28
IUPAC Name1-[(3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@H](n2c(Nc3ccccc3)nc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)C1
InChIInChI=1S/C28H33N9O/c1-20(38)36-13-12-24(19-36)37-26-25(32-28(37)31-21-6-4-3-5-7-21)18-29-27(33-26)30-22-8-10-23(11-9-22)35-16-14-34(2)15-17-35/h3-11,18,24H,12-17,19H2,1-2H3,(H,31,32)(H,29,30,33)/t24-/m0/s1
InChIKeySDHKDSAWFNPKBY-DEOSSOPVSA-N
XLogP3.86
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]ethanone (CID 162644866) is 1-[(3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]ethanone is CC(=O)N1CC[C@H](n2c(Nc3ccccc3)nc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)C1.
What is the InChIKey of 1-[(3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is SDHKDSAWFNPKBY-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H33N9O/c1-20(38)36-13-12-24(19-36)37-26-25(32-28(37)31-21-6-4-3-5-7-21)18-29-27(33-26)30-22-8-10-23(11-9-22)35-16-14-34(2)15-17-35/h3-11,18,24H,12-17,19H2,1-2H3,(H,31,32)(H,29,30,33)/t24-/m0/s1.
What are the key properties of 1-[(3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]ethanone?
1-[(3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 511.63 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 162644866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).