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

C35H36FN9O5 — CID 137298388

IUPAC4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-[2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methylamino]ethyl]benzamide
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CNCCNC(=O)c3ccc(CCc4c[nH]c5nc(N)[nH]c(=O)c45)cc3)c(F)c2)c(O)cc1O
InChIInChI=1S/C35H36FN9O5/c1-18(2)24-14-25(28(47)15-27(24)46)31-43-44-35(50)45(31)23-10-9-21(26(36)13-23)16-38-11-12-39-32(48)20-6-3-19(4-7-20)5-8-22-17-40-30-29(22)33(49)42-34(37)41-30/h3-4,6-7,9-10,13-15,17-18,38,46-47H,5,8,11-12,16H2,1-2H3,(H,39,48)(H,44,50)(H4,37,40,41,42,49)
InChIKeyRJYNCGDFQUREDR-UHFFFAOYSA-N
MW681.73 g/mol
LogP3.35
Rot. Bonds12

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

4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-[2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methylamino]ethyl]benzamide (PubChem CID 137298388) has the molecular formula C35H36FN9O5 and a molecular weight of 681.73 g/mol. Its IUPAC name is 4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-[2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methylamino]ethyl]benzamide.

Molecular Properties

Compound Name4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-[2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methylamino]ethyl]benzamide
PubChem CID137298388
Molecular FormulaC35H36FN9O5
Molecular Weight681.73 g/mol
Exact Mass681.28
IUPAC Name4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-[2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methylamino]ethyl]benzamide
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CNCCNC(=O)c3ccc(CCc4c[nH]c5nc(N)[nH]c(=O)c45)cc3)c(F)c2)c(O)cc1O
InChIInChI=1S/C35H36FN9O5/c1-18(2)24-14-25(28(47)15-27(24)46)31-43-44-35(50)45(31)23-10-9-21(26(36)13-23)16-38-11-12-39-32(48)20-6-3-19(4-7-20)5-8-22-17-40-30-29(22)33(49)42-34(37)41-30/h3-4,6-7,9-10,13-15,17-18,38,46-47H,5,8,11-12,16H2,1-2H3,(H,39,48)(H,44,50)(H4,37,40,41,42,49)
InChIKeyRJYNCGDFQUREDR-UHFFFAOYSA-N
XLogP3.35
TPSA219.83 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.73
LogP ≤ 53.35
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methylamino]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-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methylamino]ethyl]benzamide?
The IUPAC name of 4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-[2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methylamino]ethyl]benzamide (CID 137298388) is 4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-[2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methylamino]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-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methylamino]ethyl]benzamide?
The canonical SMILES for 4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-[2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methylamino]ethyl]benzamide is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CNCCNC(=O)c3ccc(CCc4c[nH]c5nc(N)[nH]c(=O)c45)cc3)c(F)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-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methylamino]ethyl]benzamide?
The InChIKey is RJYNCGDFQUREDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN9O5/c1-18(2)24-14-25(28(47)15-27(24)46)31-43-44-35(50)45(31)23-10-9-21(26(36)13-23)16-38-11-12-39-32(48)20-6-3-19(4-7-20)5-8-22-17-40-30-29(22)33(49)42-34(37)41-30/h3-4,6-7,9-10,13-15,17-18,38,46-47H,5,8,11-12,16H2,1-2H3,(H,39,48)(H,44,50)(H4,37,40,41,42,49).
What are the key properties of 4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-[2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methylamino]ethyl]benzamide?
4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-[2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methylamino]ethyl]benzamide has a molecular weight of 681.73 g/mol, XLogP of 3.35, 12 rotatable bonds, 8 hydrogen bond donors, and 10 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-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methylamino]ethyl]benzamide is sourced from PubChem (CID 137298388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).