tert-butyl (3R)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate

C31H39N9O2 — CID 162656457

IUPACtert-butyl (3R)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate
SMILESCN1CCN(c2ccc(Nc3ncc4nc(Nc5ccccc5)n([C@@H]5CCN(C(=O)OC(C)(C)C)C5)c4n3)cc2)CC1
InChIInChI=1S/C31H39N9O2/c1-31(2,3)42-30(41)39-15-14-25(21-39)40-27-26(35-29(40)34-22-8-6-5-7-9-22)20-32-28(36-27)33-23-10-12-24(13-11-23)38-18-16-37(4)17-19-38/h5-13,20,25H,14-19,21H2,1-4H3,(H,34,35)(H,32,33,36)/t25-/m1/s1
InChIKeyWMFXGHPHSNXKHM-RUZDIDTESA-N
MW569.71 g/mol
LogP5.25
Rot. Bonds6

About tert-butyl (3R)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate (PubChem CID 162656457) has the molecular formula C31H39N9O2 and a molecular weight of 569.71 g/mol. Its IUPAC name is tert-butyl (3R)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate
PubChem CID162656457
Molecular FormulaC31H39N9O2
Molecular Weight569.71 g/mol
Exact Mass569.32
IUPAC Nametert-butyl (3R)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate
SMILESCN1CCN(c2ccc(Nc3ncc4nc(Nc5ccccc5)n([C@@H]5CCN(C(=O)OC(C)(C)C)C5)c4n3)cc2)CC1
InChIInChI=1S/C31H39N9O2/c1-31(2,3)42-30(41)39-15-14-25(21-39)40-27-26(35-29(40)34-22-8-6-5-7-9-22)20-32-28(36-27)33-23-10-12-24(13-11-23)38-18-16-37(4)17-19-38/h5-13,20,25H,14-19,21H2,1-4H3,(H,34,35)(H,32,33,36)/t25-/m1/s1
InChIKeyWMFXGHPHSNXKHM-RUZDIDTESA-N
XLogP5.25
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.71
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 tert-butyl (3R)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate (CID 162656457) is tert-butyl (3R)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate is CN1CCN(c2ccc(Nc3ncc4nc(Nc5ccccc5)n([C@@H]5CCN(C(=O)OC(C)(C)C)C5)c4n3)cc2)CC1.
What is the InChIKey of tert-butyl (3R)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate?
The InChIKey is WMFXGHPHSNXKHM-RUZDIDTESA-N. The full InChI is InChI=1S/C31H39N9O2/c1-31(2,3)42-30(41)39-15-14-25(21-39)40-27-26(35-29(40)34-22-8-6-5-7-9-22)20-32-28(36-27)33-23-10-12-24(13-11-23)38-18-16-37(4)17-19-38/h5-13,20,25H,14-19,21H2,1-4H3,(H,34,35)(H,32,33,36)/t25-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate has a molecular weight of 569.71 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 162656457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).