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

C31H38FN9O2 — CID 162669500

IUPACtert-butyl (3R)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate
SMILESCN1CCN(c2ccc(Nc3ncc4nc(Nc5ccc(F)cc5)n([C@@H]5CCN(C(=O)OC(C)(C)C)C5)c4n3)cc2)CC1
InChIInChI=1S/C31H38FN9O2/c1-31(2,3)43-30(42)40-14-13-25(20-40)41-27-26(36-29(41)35-23-7-5-21(32)6-8-23)19-33-28(37-27)34-22-9-11-24(12-10-22)39-17-15-38(4)16-18-39/h5-12,19,25H,13-18,20H2,1-4H3,(H,35,36)(H,33,34,37)/t25-/m1/s1
InChIKeyVMYSQZAPKCRSPW-RUZDIDTESA-N
MW587.70 g/mol
LogP5.39
Rot. Bonds6

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

tert-butyl (3R)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate (PubChem CID 162669500) has the molecular formula C31H38FN9O2 and a molecular weight of 587.70 g/mol. Its IUPAC name is tert-butyl (3R)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate
PubChem CID162669500
Molecular FormulaC31H38FN9O2
Molecular Weight587.70 g/mol
Exact Mass587.31
IUPAC Nametert-butyl (3R)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate
SMILESCN1CCN(c2ccc(Nc3ncc4nc(Nc5ccc(F)cc5)n([C@@H]5CCN(C(=O)OC(C)(C)C)C5)c4n3)cc2)CC1
InChIInChI=1S/C31H38FN9O2/c1-31(2,3)43-30(42)40-14-13-25(20-40)41-27-26(36-29(41)35-23-7-5-21(32)6-8-23)19-33-28(37-27)34-22-9-11-24(12-10-22)39-17-15-38(4)16-18-39/h5-12,19,25H,13-18,20H2,1-4H3,(H,35,36)(H,33,34,37)/t25-/m1/s1
InChIKeyVMYSQZAPKCRSPW-RUZDIDTESA-N
XLogP5.39
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.70
LogP ≤ 55.39
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-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate (CID 162669500) is tert-butyl (3R)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate is CN1CCN(c2ccc(Nc3ncc4nc(Nc5ccc(F)cc5)n([C@@H]5CCN(C(=O)OC(C)(C)C)C5)c4n3)cc2)CC1.
What is the InChIKey of tert-butyl (3R)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate?
The InChIKey is VMYSQZAPKCRSPW-RUZDIDTESA-N. The full InChI is InChI=1S/C31H38FN9O2/c1-31(2,3)43-30(42)40-14-13-25(20-40)41-27-26(36-29(41)35-23-7-5-21(32)6-8-23)19-33-28(37-27)34-22-9-11-24(12-10-22)39-17-15-38(4)16-18-39/h5-12,19,25H,13-18,20H2,1-4H3,(H,35,36)(H,33,34,37)/t25-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate has a molecular weight of 587.70 g/mol, XLogP of 5.39, 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-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 162669500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).