N-[2-[[4-chloro-3-[[2-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-2-[4-oxo-3-(pyridin-2-ylamino)furo[2,3-d]pyrimidin-2-yl]acetyl]amino]anilino]methoxy]phenyl]tridecanamide

C43H51ClN10O7 — CID 59701990

IUPACN-[2-[[4-chloro-3-[[2-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-2-[4-oxo-3-(pyridin-2-ylamino)furo[2,3-d]pyrimidin-2-yl]acetyl]amino]anilino]methoxy]phenyl]tridecanamide
SMILESCCCCCCCCCCCCC(=O)Nc1ccccc1OCNc1ccc(Cl)c(NC(=O)C(c2nc3occc3c(=O)n2Nc2ccccn2)n2c(=O)n(C)n(C)c2=O)c1
InChIInChI=1S/C43H51ClN10O7/c1-4-5-6-7-8-9-10-11-12-13-21-36(55)47-32-18-14-15-19-34(32)61-28-46-29-22-23-31(44)33(27-29)48-39(56)37(53-42(58)51(2)52(3)43(53)59)38-49-40-30(24-26-60-40)41(57)54(38)50-35-20-16-17-25-45-35/h14-20,22-27,37,46H,4-13,21,28H2,1-3H3,(H,45,50)(H,47,55)(H,48,56)
InChIKeyHHOSPMJCXXZBAB-UHFFFAOYSA-N
MW855.40 g/mol
LogP7.04
Rot. Bonds22

About N-[2-[[4-chloro-3-[[2-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-2-[4-oxo-3-(pyridin-2-ylamino)furo[2,3-d]pyrimidin-2-yl]acetyl]amino]anilino]methoxy]phenyl]tridecanamide

N-[2-[[4-chloro-3-[[2-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-2-[4-oxo-3-(pyridin-2-ylamino)furo[2,3-d]pyrimidin-2-yl]acetyl]amino]anilino]methoxy]phenyl]tridecanamide (PubChem CID 59701990) has the molecular formula C43H51ClN10O7 and a molecular weight of 855.40 g/mol. Its IUPAC name is N-[2-[[4-chloro-3-[[2-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-2-[4-oxo-3-(pyridin-2-ylamino)furo[2,3-d]pyrimidin-2-yl]acetyl]amino]anilino]methoxy]phenyl]tridecanamide.

Molecular Properties

Compound NameN-[2-[[4-chloro-3-[[2-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-2-[4-oxo-3-(pyridin-2-ylamino)furo[2,3-d]pyrimidin-2-yl]acetyl]amino]anilino]methoxy]phenyl]tridecanamide
PubChem CID59701990
Molecular FormulaC43H51ClN10O7
Molecular Weight855.40 g/mol
Exact Mass854.36
IUPAC NameN-[2-[[4-chloro-3-[[2-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-2-[4-oxo-3-(pyridin-2-ylamino)furo[2,3-d]pyrimidin-2-yl]acetyl]amino]anilino]methoxy]phenyl]tridecanamide
SMILESCCCCCCCCCCCCC(=O)Nc1ccccc1OCNc1ccc(Cl)c(NC(=O)C(c2nc3occc3c(=O)n2Nc2ccccn2)n2c(=O)n(C)n(C)c2=O)c1
InChIInChI=1S/C43H51ClN10O7/c1-4-5-6-7-8-9-10-11-12-13-21-36(55)47-32-18-14-15-19-34(32)61-28-46-29-22-23-31(44)33(27-29)48-39(56)37(53-42(58)51(2)52(3)43(53)59)38-49-40-30(24-26-60-40)41(57)54(38)50-35-20-16-17-25-45-35/h14-20,22-27,37,46H,4-13,21,28H2,1-3H3,(H,45,50)(H,47,55)(H,48,56)
InChIKeyHHOSPMJCXXZBAB-UHFFFAOYSA-N
XLogP7.04
TPSA201.34 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.40
LogP ≤ 57.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[2-[[4-chloro-3-[[2-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-2-[4-oxo-3-(pyridin-2-ylamino)furo[2,3-d]pyrimidin-2-yl]acetyl]amino]anilino]methoxy]phenyl]tridecanamide with MolForge

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Related Compounds

2-(1-benzyl-3,5-dioxo-2-phenyl-1,2,4-triazolidin-4-yl)-N-(2-chloro-5-formamidophenyl)-2-[3-(2-hydroxyethyl)-4-oxofuro[2,3-d]pyrimidin-2-yl]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-chloro-3-[[2-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-2-[4-oxo-3-(pyridin-2-ylamino)furo[2,3-d]pyrimidin-2-yl]acetyl]amino]anilino]methoxy]phenyl]tridecanamide?
The IUPAC name of N-[2-[[4-chloro-3-[[2-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-2-[4-oxo-3-(pyridin-2-ylamino)furo[2,3-d]pyrimidin-2-yl]acetyl]amino]anilino]methoxy]phenyl]tridecanamide (CID 59701990) is N-[2-[[4-chloro-3-[[2-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-2-[4-oxo-3-(pyridin-2-ylamino)furo[2,3-d]pyrimidin-2-yl]acetyl]amino]anilino]methoxy]phenyl]tridecanamide.
What is the SMILES notation for N-[2-[[4-chloro-3-[[2-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-2-[4-oxo-3-(pyridin-2-ylamino)furo[2,3-d]pyrimidin-2-yl]acetyl]amino]anilino]methoxy]phenyl]tridecanamide?
The canonical SMILES for N-[2-[[4-chloro-3-[[2-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-2-[4-oxo-3-(pyridin-2-ylamino)furo[2,3-d]pyrimidin-2-yl]acetyl]amino]anilino]methoxy]phenyl]tridecanamide is CCCCCCCCCCCCC(=O)Nc1ccccc1OCNc1ccc(Cl)c(NC(=O)C(c2nc3occc3c(=O)n2Nc2ccccn2)n2c(=O)n(C)n(C)c2=O)c1.
What is the InChIKey of N-[2-[[4-chloro-3-[[2-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-2-[4-oxo-3-(pyridin-2-ylamino)furo[2,3-d]pyrimidin-2-yl]acetyl]amino]anilino]methoxy]phenyl]tridecanamide?
The InChIKey is HHOSPMJCXXZBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51ClN10O7/c1-4-5-6-7-8-9-10-11-12-13-21-36(55)47-32-18-14-15-19-34(32)61-28-46-29-22-23-31(44)33(27-29)48-39(56)37(53-42(58)51(2)52(3)43(53)59)38-49-40-30(24-26-60-40)41(57)54(38)50-35-20-16-17-25-45-35/h14-20,22-27,37,46H,4-13,21,28H2,1-3H3,(H,45,50)(H,47,55)(H,48,56).
What are the key properties of N-[2-[[4-chloro-3-[[2-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-2-[4-oxo-3-(pyridin-2-ylamino)furo[2,3-d]pyrimidin-2-yl]acetyl]amino]anilino]methoxy]phenyl]tridecanamide?
N-[2-[[4-chloro-3-[[2-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-2-[4-oxo-3-(pyridin-2-ylamino)furo[2,3-d]pyrimidin-2-yl]acetyl]amino]anilino]methoxy]phenyl]tridecanamide has a molecular weight of 855.40 g/mol, XLogP of 7.04, 22 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-chloro-3-[[2-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-2-[4-oxo-3-(pyridin-2-ylamino)furo[2,3-d]pyrimidin-2-yl]acetyl]amino]anilino]methoxy]phenyl]tridecanamide is sourced from PubChem (CID 59701990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).