ethyl 5-[4-[[5-amino-2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]pyrimidin-4-yl]amino]phenoxy]pentanoate;ethyl 5-[4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]pentanoate

C63H82N12O12 — CID 159383860

IUPACethyl 5-[4-[[5-amino-2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]pyrimidin-4-yl]amino]phenoxy]pentanoate;ethyl 5-[4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]pentanoate
SMILESCCOC(=O)CCCCOc1ccc(-n2cnc3cnc(Nc4ccc(OCCCNC(=O)OC(C)(C)C)cc4)nc32)cc1.CCOC(=O)CCCCOc1ccc(Nc2nc(Nc3ccc(OCCCNC(=O)OC(C)(C)C)cc3)ncc2N)cc1
InChIInChI=1S/C32H40N6O6.C31H42N6O6/c1-5-41-28(39)9-6-7-19-42-26-16-12-24(13-17-26)38-22-35-27-21-34-30(37-29(27)38)36-23-10-14-25(15-11-23)43-20-8-18-33-31(40)44-32(2,3)4;1-5-40-27(38)9-6-7-19-41-24-14-10-22(11-15-24)35-28-26(32)21-34-29(37-28)36-23-12-16-25(17-13-23)42-20-8-18-33-30(39)43-31(2,3)4/h10-17,21-22H,5-9,18-20H2,1-4H3,(H,33,40)(H,34,36,37);10-17,21H,5-9,18-20,32H2,1-4H3,(H,33,39)(H2,34,35,36,37)
InChIKeyLLGDDUQLDQNESF-UHFFFAOYSA-N
MW1199.42 g/mol
LogP11.92
Rot. Bonds31

About ethyl 5-[4-[[5-amino-2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]pyrimidin-4-yl]amino]phenoxy]pentanoate;ethyl 5-[4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]pentanoate

ethyl 5-[4-[[5-amino-2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]pyrimidin-4-yl]amino]phenoxy]pentanoate;ethyl 5-[4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]pentanoate (PubChem CID 159383860) has the molecular formula C63H82N12O12 and a molecular weight of 1199.42 g/mol. Its IUPAC name is ethyl 5-[4-[[5-amino-2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]pyrimidin-4-yl]amino]phenoxy]pentanoate;ethyl 5-[4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]pentanoate.

Molecular Properties

Compound Nameethyl 5-[4-[[5-amino-2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]pyrimidin-4-yl]amino]phenoxy]pentanoate;ethyl 5-[4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]pentanoate
PubChem CID159383860
Molecular FormulaC63H82N12O12
Molecular Weight1199.42 g/mol
Exact Mass1198.62
IUPAC Nameethyl 5-[4-[[5-amino-2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]pyrimidin-4-yl]amino]phenoxy]pentanoate;ethyl 5-[4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]pentanoate
SMILESCCOC(=O)CCCCOc1ccc(-n2cnc3cnc(Nc4ccc(OCCCNC(=O)OC(C)(C)C)cc4)nc32)cc1.CCOC(=O)CCCCOc1ccc(Nc2nc(Nc3ccc(OCCCNC(=O)OC(C)(C)C)cc3)ncc2N)cc1
InChIInChI=1S/C32H40N6O6.C31H42N6O6/c1-5-41-28(39)9-6-7-19-42-26-16-12-24(13-17-26)38-22-35-27-21-34-30(37-29(27)38)36-23-10-14-25(15-11-23)43-20-8-18-33-31(40)44-32(2,3)4;1-5-40-27(38)9-6-7-19-41-24-14-10-22(11-15-24)35-28-26(32)21-34-29(37-28)36-23-12-16-25(17-13-23)42-20-8-18-33-30(39)43-31(2,3)4/h10-17,21-22H,5-9,18-20H2,1-4H3,(H,33,40)(H,34,36,37);10-17,21H,5-9,18-20,32H2,1-4H3,(H,33,39)(H2,34,35,36,37)
InChIKeyLLGDDUQLDQNESF-UHFFFAOYSA-N
XLogP11.92
TPSA297.67 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds31
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001199.42
LogP ≤ 511.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 5-[4-[[5-amino-2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]pyrimidin-4-yl]amino]phenoxy]pentanoate;ethyl 5-[4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]pentanoate with MolForge

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Related Compounds

ethyl 5-[4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]pentanoate;5-[4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]pentanoic acid
CID 159164120
ethyl 4-[4-[2-[N-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]butanoate
CID 123651491
ethyl 4-[4-[[5-amino-2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]anilino]pyrimidin-4-yl]amino]phenoxy]butanoate;ethyl 4-[4-[[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]anilino]-5-nitropyrimidin-4-yl]amino]phenoxy]butanoate
CID 157221207
methyl 7-[4-[(9-iodophosphanylpurin-2-yl)amino]phenoxy]heptanoate
CID 126710758
tert-butyl N-[3-(4-aminopyrazol-1-yl)propyl]carbamate;4-[4-(5-chlorotriazolo[4,5-d]pyrimidin-3-yl)phenoxy]butanoic acid;4-[4-[5-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]butanoic acid
CID 160878639
tert-butyl 4-[3-[4-[[9-(4-ethoxyphenyl)purin-2-yl]amino]pyrazol-1-yl]propyl]piperidine-1-carboxylate
CID 90389992
4-[4-[5-[[1-(3-aminopropyl)pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]butanoic acid;4-[4-[5-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]butanoic acid
CID 161254646
ethyl 5-[4-[(2-methylquinazolin-4-yl)amino]phenoxy]pentanoate
CID 122550142
tert-butyl 4-[[5-amino-4-(4-methoxyanilino)pyrimidin-2-yl]amino]pyrazole-1-carboxylate
CID 90389743
tert-butyl N-[3-[4-(sulfanylamino)phenoxy]propyl]carbamate
CID 23525758
[4-[[5-amino-2-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl] N-tert-butylcarbamate
CID 174817692
3-[4-[5-[[1-(3-aminopropyl)pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]propanoic acid;3-[4-[5-[[1-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]propanoic acid
CID 159916208

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[[5-amino-2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]pyrimidin-4-yl]amino]phenoxy]pentanoate;ethyl 5-[4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]pentanoate?
The IUPAC name of ethyl 5-[4-[[5-amino-2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]pyrimidin-4-yl]amino]phenoxy]pentanoate;ethyl 5-[4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]pentanoate (CID 159383860) is ethyl 5-[4-[[5-amino-2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]pyrimidin-4-yl]amino]phenoxy]pentanoate;ethyl 5-[4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]pentanoate.
What is the SMILES notation for ethyl 5-[4-[[5-amino-2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]pyrimidin-4-yl]amino]phenoxy]pentanoate;ethyl 5-[4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]pentanoate?
The canonical SMILES for ethyl 5-[4-[[5-amino-2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]pyrimidin-4-yl]amino]phenoxy]pentanoate;ethyl 5-[4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]pentanoate is CCOC(=O)CCCCOc1ccc(-n2cnc3cnc(Nc4ccc(OCCCNC(=O)OC(C)(C)C)cc4)nc32)cc1.CCOC(=O)CCCCOc1ccc(Nc2nc(Nc3ccc(OCCCNC(=O)OC(C)(C)C)cc3)ncc2N)cc1.
What is the InChIKey of ethyl 5-[4-[[5-amino-2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]pyrimidin-4-yl]amino]phenoxy]pentanoate;ethyl 5-[4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]pentanoate?
The InChIKey is LLGDDUQLDQNESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O6.C31H42N6O6/c1-5-41-28(39)9-6-7-19-42-26-16-12-24(13-17-26)38-22-35-27-21-34-30(37-29(27)38)36-23-10-14-25(15-11-23)43-20-8-18-33-31(40)44-32(2,3)4;1-5-40-27(38)9-6-7-19-41-24-14-10-22(11-15-24)35-28-26(32)21-34-29(37-28)36-23-12-16-25(17-13-23)42-20-8-18-33-30(39)43-31(2,3)4/h10-17,21-22H,5-9,18-20H2,1-4H3,(H,33,40)(H,34,36,37);10-17,21H,5-9,18-20,32H2,1-4H3,(H,33,39)(H2,34,35,36,37).
What are the key properties of ethyl 5-[4-[[5-amino-2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]pyrimidin-4-yl]amino]phenoxy]pentanoate;ethyl 5-[4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]pentanoate?
ethyl 5-[4-[[5-amino-2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]pyrimidin-4-yl]amino]phenoxy]pentanoate;ethyl 5-[4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]pentanoate has a molecular weight of 1199.42 g/mol, XLogP of 11.92, 31 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[[5-amino-2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]pyrimidin-4-yl]amino]phenoxy]pentanoate;ethyl 5-[4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]pentanoate is sourced from PubChem (CID 159383860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).