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

C34H45N9O2 — CID 175365183

IUPACethyl 7-[4-[4-[[8-anilino-9-[(3S)-pyrrolidin-3-yl]purin-2-yl]amino]phenyl]piperazin-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCN1CCN(c2ccc(Nc3ncc4nc(Nc5ccccc5)n([C@H]5CCNC5)c4n3)cc2)CC1
InChIInChI=1S/C34H45N9O2/c1-2-45-31(44)12-8-3-4-9-19-41-20-22-42(23-21-41)28-15-13-27(14-16-28)37-33-36-25-30-32(40-33)43(29-17-18-35-24-29)34(39-30)38-26-10-6-5-7-11-26/h5-7,10-11,13-16,25,29,35H,2-4,8-9,12,17-24H2,1H3,(H,38,39)(H,36,37,40)/t29-/m0/s1
InChIKeyXKJTVFUYJWSULJ-LJAQVGFWSA-N
MW611.80 g/mol
LogP5.48
Rot. Bonds14

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

ethyl 7-[4-[4-[[8-anilino-9-[(3S)-pyrrolidin-3-yl]purin-2-yl]amino]phenyl]piperazin-1-yl]heptanoate (PubChem CID 175365183) has the molecular formula C34H45N9O2 and a molecular weight of 611.80 g/mol. Its IUPAC name is ethyl 7-[4-[4-[[8-anilino-9-[(3S)-pyrrolidin-3-yl]purin-2-yl]amino]phenyl]piperazin-1-yl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[4-[4-[[8-anilino-9-[(3S)-pyrrolidin-3-yl]purin-2-yl]amino]phenyl]piperazin-1-yl]heptanoate
PubChem CID175365183
Molecular FormulaC34H45N9O2
Molecular Weight611.80 g/mol
Exact Mass611.37
IUPAC Nameethyl 7-[4-[4-[[8-anilino-9-[(3S)-pyrrolidin-3-yl]purin-2-yl]amino]phenyl]piperazin-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCN1CCN(c2ccc(Nc3ncc4nc(Nc5ccccc5)n([C@H]5CCNC5)c4n3)cc2)CC1
InChIInChI=1S/C34H45N9O2/c1-2-45-31(44)12-8-3-4-9-19-41-20-22-42(23-21-41)28-15-13-27(14-16-28)37-33-36-25-30-32(40-33)43(29-17-18-35-24-29)34(39-30)38-26-10-6-5-7-11-26/h5-7,10-11,13-16,25,29,35H,2-4,8-9,12,17-24H2,1H3,(H,38,39)(H,36,37,40)/t29-/m0/s1
InChIKeyXKJTVFUYJWSULJ-LJAQVGFWSA-N
XLogP5.48
TPSA112.47 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500611.80
LogP ≤ 55.48
H-Bond Donors ≤ 53
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'}

Analyze ethyl 7-[4-[4-[[8-anilino-9-[(3S)-pyrrolidin-3-yl]purin-2-yl]amino]phenyl]piperazin-1-yl]heptanoate with MolForge

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Related Compounds

2-[(3S)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]-N-methylacetamide
CID 162656444
1-[(3S)-3-[8-anilino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one
CID 162356164
tert-butyl 4-[2-[(8-anilino-9-cyclohexylpurin-2-yl)amino]phenyl]piperazine-1-carboxylate
CID 172553766
ethyl 5-(4-pyridin-4-ylpiperazin-1-yl)pentanoate
CID 21462657
N-[9-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]purin-8-yl]-3-hydroxybenzamide
CID 174783982
9-cyclopentyl-8-N-(3-methylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine;9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-(3-nitrophenyl)purine-2,8-diamine
CID 157163357
2-N-[4-[4-(3-chloropropyl)piperazin-1-yl]phenyl]-9-propan-2-yl-8-N-pyridin-3-ylpurine-2,8-diamine
CID 172553753
5-[[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]methyl]-6-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 168871622
ethyl 4-(2-methylbenzoyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
CID 71224293
8-cyclopentyl-2-[4-(4-prop-2-ynylpiperazin-1-yl)anilino]pteridin-7-one
CID 170695290
4-[[9-pyrrolidin-3-yl-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol
CID 76572959
(2S,4R)-1-[(2S)-2-[2-[2-[2-[2-[2-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 162666774

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[4-[4-[[8-anilino-9-[(3S)-pyrrolidin-3-yl]purin-2-yl]amino]phenyl]piperazin-1-yl]heptanoate?
The IUPAC name of ethyl 7-[4-[4-[[8-anilino-9-[(3S)-pyrrolidin-3-yl]purin-2-yl]amino]phenyl]piperazin-1-yl]heptanoate (CID 175365183) is ethyl 7-[4-[4-[[8-anilino-9-[(3S)-pyrrolidin-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)-pyrrolidin-3-yl]purin-2-yl]amino]phenyl]piperazin-1-yl]heptanoate?
The canonical SMILES for ethyl 7-[4-[4-[[8-anilino-9-[(3S)-pyrrolidin-3-yl]purin-2-yl]amino]phenyl]piperazin-1-yl]heptanoate is CCOC(=O)CCCCCCN1CCN(c2ccc(Nc3ncc4nc(Nc5ccccc5)n([C@H]5CCNC5)c4n3)cc2)CC1.
What is the InChIKey of ethyl 7-[4-[4-[[8-anilino-9-[(3S)-pyrrolidin-3-yl]purin-2-yl]amino]phenyl]piperazin-1-yl]heptanoate?
The InChIKey is XKJTVFUYJWSULJ-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H45N9O2/c1-2-45-31(44)12-8-3-4-9-19-41-20-22-42(23-21-41)28-15-13-27(14-16-28)37-33-36-25-30-32(40-33)43(29-17-18-35-24-29)34(39-30)38-26-10-6-5-7-11-26/h5-7,10-11,13-16,25,29,35H,2-4,8-9,12,17-24H2,1H3,(H,38,39)(H,36,37,40)/t29-/m0/s1.
What are the key properties of ethyl 7-[4-[4-[[8-anilino-9-[(3S)-pyrrolidin-3-yl]purin-2-yl]amino]phenyl]piperazin-1-yl]heptanoate?
ethyl 7-[4-[4-[[8-anilino-9-[(3S)-pyrrolidin-3-yl]purin-2-yl]amino]phenyl]piperazin-1-yl]heptanoate has a molecular weight of 611.80 g/mol, XLogP of 5.48, 14 rotatable bonds, 3 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)-pyrrolidin-3-yl]purin-2-yl]amino]phenyl]piperazin-1-yl]heptanoate is sourced from PubChem (CID 175365183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).