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

C30H36FN9O2 — CID 162661572

IUPACethyl 2-[(3S)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]acetate
SMILESCCOC(=O)CN1CC[C@H](n2c(Nc3ccc(F)cc3)nc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)C1
InChIInChI=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
InChIKeyBROIYAQLTPUOLM-VWLOTQADSA-N
MW573.68 g/mol
LogP4.01
Rot. Bonds9

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 Nameethyl 2-[(3S)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]acetate
PubChem CID162661572
Molecular FormulaC30H36FN9O2
Molecular Weight573.68 g/mol
Exact Mass573.30
IUPAC Nameethyl 2-[(3S)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]acetate
SMILESCCOC(=O)CN1CC[C@H](n2c(Nc3ccc(F)cc3)nc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)C1
InChIInChI=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
InChIKeyBROIYAQLTPUOLM-VWLOTQADSA-N
XLogP4.01
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.68
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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 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).