4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]benzamide

C38H39N9O6 — CID 136501689

IUPAC4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]benzamide
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3CCOCCNC(=O)c3ccc(CCc4c[nH]c5nc(N)[nH]c(=O)c45)cc3)c2)c(O)cc1O
InChIInChI=1S/C38H39N9O6/c1-21(2)27-18-28(31(49)19-30(27)48)34-44-45-38(52)47(34)26-9-10-29-24(17-26)11-13-46(29)14-16-53-15-12-40-35(50)23-6-3-22(4-7-23)5-8-25-20-41-33-32(25)36(51)43-37(39)42-33/h3-4,6-7,9-11,13,17-21,48-49H,5,8,12,14-16H2,1-2H3,(H,40,50)(H,45,52)(H4,39,41,42,43,51)
InChIKeyZCVAPVBIFSXRQT-UHFFFAOYSA-N
MW717.79 g/mol
LogP4.10
Rot. Bonds13

About 4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]benzamide

4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]benzamide (PubChem CID 136501689) has the molecular formula C38H39N9O6 and a molecular weight of 717.79 g/mol. Its IUPAC name is 4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]benzamide.

Molecular Properties

Compound Name4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]benzamide
PubChem CID136501689
Molecular FormulaC38H39N9O6
Molecular Weight717.79 g/mol
Exact Mass717.30
IUPAC Name4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]benzamide
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3CCOCCNC(=O)c3ccc(CCc4c[nH]c5nc(N)[nH]c(=O)c45)cc3)c2)c(O)cc1O
InChIInChI=1S/C38H39N9O6/c1-21(2)27-18-28(31(49)19-30(27)48)34-44-45-38(52)47(34)26-9-10-29-24(17-26)11-13-46(29)14-16-53-15-12-40-35(50)23-6-3-22(4-7-23)5-8-25-20-41-33-32(25)36(51)43-37(39)42-33/h3-4,6-7,9-11,13,17-21,48-49H,5,8,12,14-16H2,1-2H3,(H,40,50)(H,45,52)(H4,39,41,42,43,51)
InChIKeyZCVAPVBIFSXRQT-UHFFFAOYSA-N
XLogP4.10
TPSA221.96 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500717.79
LogP ≤ 54.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]benzamide?
The IUPAC name of 4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]benzamide (CID 136501689) is 4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]benzamide.
What is the SMILES notation for 4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]benzamide?
The canonical SMILES for 4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]benzamide is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3CCOCCNC(=O)c3ccc(CCc4c[nH]c5nc(N)[nH]c(=O)c45)cc3)c2)c(O)cc1O.
What is the InChIKey of 4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]benzamide?
The InChIKey is ZCVAPVBIFSXRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N9O6/c1-21(2)27-18-28(31(49)19-30(27)48)34-44-45-38(52)47(34)26-9-10-29-24(17-26)11-13-46(29)14-16-53-15-12-40-35(50)23-6-3-22(4-7-23)5-8-25-20-41-33-32(25)36(51)43-37(39)42-33/h3-4,6-7,9-11,13,17-21,48-49H,5,8,12,14-16H2,1-2H3,(H,40,50)(H,45,52)(H4,39,41,42,43,51).
What are the key properties of 4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]benzamide?
4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]benzamide has a molecular weight of 717.79 g/mol, XLogP of 4.10, 13 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]benzamide is sourced from PubChem (CID 136501689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).