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

C60H78N12O12 — CID 157221207

IUPACethyl 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
SMILESCCOC(=O)CCCOc1ccc(Nc2nc(Nc3ccc(CCCNC(=O)OC(C)(C)C)cc3)ncc2N)cc1.CCOC(=O)CCCOc1ccc(Nc2nc(Nc3ccc(CCCNC(=O)OC(C)(C)C)cc3)ncc2[N+](=O)[O-])cc1
InChIInChI=1S/C30H38N6O7.C30H40N6O5/c1-5-41-26(37)9-7-19-42-24-16-14-22(15-17-24)33-27-25(36(39)40)20-32-28(35-27)34-23-12-10-21(11-13-23)8-6-18-31-29(38)43-30(2,3)4;1-5-39-26(37)9-7-19-40-24-16-14-22(15-17-24)34-27-25(31)20-33-28(36-27)35-23-12-10-21(11-13-23)8-6-18-32-29(38)41-30(2,3)4/h10-17,20H,5-9,18-19H2,1-4H3,(H,31,38)(H2,32,33,34,35);10-17,20H,5-9,18-19,31H2,1-4H3,(H,32,38)(H2,33,34,35,36)
InChIKeyASZXJUZRXOSYMM-UHFFFAOYSA-N
MW1159.36 g/mol
LogP11.78
Rot. Bonds29

About 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

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 (PubChem CID 157221207) has the molecular formula C60H78N12O12 and a molecular weight of 1159.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID157221207
Molecular FormulaC60H78N12O12
Molecular Weight1159.36 g/mol
Exact Mass1158.59
IUPAC Nameethyl 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
SMILESCCOC(=O)CCCOc1ccc(Nc2nc(Nc3ccc(CCCNC(=O)OC(C)(C)C)cc3)ncc2N)cc1.CCOC(=O)CCCOc1ccc(Nc2nc(Nc3ccc(CCCNC(=O)OC(C)(C)C)cc3)ncc2[N+](=O)[O-])cc1
InChIInChI=1S/C30H38N6O7.C30H40N6O5/c1-5-41-26(37)9-7-19-42-24-16-14-22(15-17-24)33-27-25(36(39)40)20-32-28(35-27)34-23-12-10-21(11-13-23)8-6-18-31-29(38)43-30(2,3)4;1-5-39-26(37)9-7-19-40-24-16-14-22(15-17-24)34-27-25(31)20-33-28(36-27)35-23-12-10-21(11-13-23)8-6-18-32-29(38)41-30(2,3)4/h10-17,20H,5-9,18-19H2,1-4H3,(H,31,38)(H2,32,33,34,35);10-17,20H,5-9,18-19,31H2,1-4H3,(H,32,38)(H2,33,34,35,36)
InChIKeyASZXJUZRXOSYMM-UHFFFAOYSA-N
XLogP11.78
TPSA316.56 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds29
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001159.36
LogP ≤ 511.78
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
2-[2-(4-pentylphenoxy)ethoxy]ethyl 6-[2-[2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]hexanoate
CID 157398980
tert-butyl N-[3-(4-aminophenyl)propyl]carbamate
CID 39353167
tert-butyl N-[[4-[(5-amino-2-chloropyrimidin-4-yl)amino]phenyl]methyl]carbamate;ethane
CID 144742959
ethyl 4-[4-[2-[N-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]butanoate
CID 123651491
[4-[[5-amino-2-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl] N-tert-butylcarbamate
CID 174817692
tert-butyl N-[4-[4-(2-hydroxyethoxy)phenyl]butyl]carbamate
CID 11500545
2,4-dichloro-5-nitropyrimidine;methyl 3-(4-aminophenoxy)propanoate;methyl 3-[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenoxy]propanoate
CID 162140830
tert-butyl N-[2-[2-[2-[2-[4-[[5-bromo-4-[3-[(1-methylcyclobutanecarbonyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 118435273
4-N-butyl-2-N-(4-tert-butylphenyl)-5-nitropyrimidine-2,4-diamine
CID 52949369
tert-butyl N-[2-[4-(3-hydroxypropyl)phenoxy]ethyl]carbamate
CID 162639917

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)CCCOc1ccc(Nc2nc(Nc3ccc(CCCNC(=O)OC(C)(C)C)cc3)ncc2N)cc1.CCOC(=O)CCCOc1ccc(Nc2nc(Nc3ccc(CCCNC(=O)OC(C)(C)C)cc3)ncc2[N+](=O)[O-])cc1.
What is the InChIKey of 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?
The InChIKey is ASZXJUZRXOSYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O7.C30H40N6O5/c1-5-41-26(37)9-7-19-42-24-16-14-22(15-17-24)33-27-25(36(39)40)20-32-28(35-27)34-23-12-10-21(11-13-23)8-6-18-31-29(38)43-30(2,3)4;1-5-39-26(37)9-7-19-40-24-16-14-22(15-17-24)34-27-25(31)20-33-28(36-27)35-23-12-10-21(11-13-23)8-6-18-32-29(38)41-30(2,3)4/h10-17,20H,5-9,18-19H2,1-4H3,(H,31,38)(H2,32,33,34,35);10-17,20H,5-9,18-19,31H2,1-4H3,(H,32,38)(H2,33,34,35,36).
What are the key properties of 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?
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 has a molecular weight of 1159.36 g/mol, XLogP of 11.78, 29 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157221207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).