2-amino-5-[2-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

C37H38FN9O5 — CID 136501753

IUPAC2-amino-5-[2-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCN(C(=O)c4ccc(CCc5c[nH]c6nc(N)[nH]c(=O)c56)cc4)CC3)c(F)c2)c(O)cc1O
InChIInChI=1S/C37H38FN9O5/c1-20(2)26-16-27(30(49)17-29(26)48)33-43-44-37(52)47(33)25-10-9-24(28(38)15-25)19-45-11-13-46(14-12-45)35(51)22-6-3-21(4-7-22)5-8-23-18-40-32-31(23)34(50)42-36(39)41-32/h3-4,6-7,9-10,15-18,20,48-49H,5,8,11-14,19H2,1-2H3,(H,44,52)(H4,39,40,41,42,50)
InChIKeySKKSATMBARYXDK-UHFFFAOYSA-N
MW707.77 g/mol
LogP3.79
Rot. Bonds9

About 2-amino-5-[2-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

2-amino-5-[2-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 136501753) has the molecular formula C37H38FN9O5 and a molecular weight of 707.77 g/mol. Its IUPAC name is 2-amino-5-[2-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-5-[2-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
PubChem CID136501753
Molecular FormulaC37H38FN9O5
Molecular Weight707.77 g/mol
Exact Mass707.30
IUPAC Name2-amino-5-[2-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCN(C(=O)c4ccc(CCc5c[nH]c6nc(N)[nH]c(=O)c56)cc4)CC3)c(F)c2)c(O)cc1O
InChIInChI=1S/C37H38FN9O5/c1-20(2)26-16-27(30(49)17-29(26)48)33-43-44-37(52)47(33)25-10-9-24(28(38)15-25)19-45-11-13-46(14-12-45)35(51)22-6-3-21(4-7-22)5-8-23-18-40-32-31(23)34(50)42-36(39)41-32/h3-4,6-7,9-10,15-18,20,48-49H,5,8,11-14,19H2,1-2H3,(H,44,52)(H4,39,40,41,42,50)
InChIKeySKKSATMBARYXDK-UHFFFAOYSA-N
XLogP3.79
TPSA202.25 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.77
LogP ≤ 53.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 2-amino-5-[2-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-amino-5-[2-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (CID 136501753) is 2-amino-5-[2-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-5-[2-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-5-[2-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCN(C(=O)c4ccc(CCc5c[nH]c6nc(N)[nH]c(=O)c56)cc4)CC3)c(F)c2)c(O)cc1O.
What is the InChIKey of 2-amino-5-[2-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is SKKSATMBARYXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38FN9O5/c1-20(2)26-16-27(30(49)17-29(26)48)33-43-44-37(52)47(33)25-10-9-24(28(38)15-25)19-45-11-13-46(14-12-45)35(51)22-6-3-21(4-7-22)5-8-23-18-40-32-31(23)34(50)42-36(39)41-32/h3-4,6-7,9-10,15-18,20,48-49H,5,8,11-14,19H2,1-2H3,(H,44,52)(H4,39,40,41,42,50).
What are the key properties of 2-amino-5-[2-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
2-amino-5-[2-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 707.77 g/mol, XLogP of 3.79, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 136501753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).