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

C36H37N9O5 — CID 136501670

IUPAC2-amino-5-[2-[4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(N3CCN(C(=O)c4ccc(CCc5c[nH]c6nc(N)[nH]c(=O)c56)cc4)CC3)cc2)c(O)cc1O
InChIInChI=1S/C36H37N9O5/c1-20(2)26-17-27(29(47)18-28(26)46)32-41-42-36(50)45(32)25-11-9-24(10-12-25)43-13-15-44(16-14-43)34(49)22-6-3-21(4-7-22)5-8-23-19-38-31-30(23)33(48)40-35(37)39-31/h3-4,6-7,9-12,17-20,46-47H,5,8,13-16H2,1-2H3,(H,42,50)(H4,37,38,39,40,48)
InChIKeyKCIDOKXXMCLGAQ-UHFFFAOYSA-N
MW675.75 g/mol
LogP3.66
Rot. Bonds8

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]phenyl]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]phenyl]piperazine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 136501670) has the molecular formula C36H37N9O5 and a molecular weight of 675.75 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]phenyl]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]phenyl]piperazine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
PubChem CID136501670
Molecular FormulaC36H37N9O5
Molecular Weight675.75 g/mol
Exact Mass675.29
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]phenyl]piperazine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(N3CCN(C(=O)c4ccc(CCc5c[nH]c6nc(N)[nH]c(=O)c56)cc4)CC3)cc2)c(O)cc1O
InChIInChI=1S/C36H37N9O5/c1-20(2)26-17-27(29(47)18-28(26)46)32-41-42-36(50)45(32)25-11-9-24(10-12-25)43-13-15-44(16-14-43)34(49)22-6-3-21(4-7-22)5-8-23-19-38-31-30(23)33(48)40-35(37)39-31/h3-4,6-7,9-12,17-20,46-47H,5,8,13-16H2,1-2H3,(H,42,50)(H4,37,38,39,40,48)
InChIKeyKCIDOKXXMCLGAQ-UHFFFAOYSA-N
XLogP3.66
TPSA202.25 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.75
LogP ≤ 53.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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]phenyl]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]phenyl]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]phenyl]piperazine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (CID 136501670) 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]phenyl]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]phenyl]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]phenyl]piperazine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(N3CCN(C(=O)c4ccc(CCc5c[nH]c6nc(N)[nH]c(=O)c56)cc4)CC3)cc2)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]phenyl]piperazine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is KCIDOKXXMCLGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N9O5/c1-20(2)26-17-27(29(47)18-28(26)46)32-41-42-36(50)45(32)25-11-9-24(10-12-25)43-13-15-44(16-14-43)34(49)22-6-3-21(4-7-22)5-8-23-19-38-31-30(23)33(48)40-35(37)39-31/h3-4,6-7,9-12,17-20,46-47H,5,8,13-16H2,1-2H3,(H,42,50)(H4,37,38,39,40,48).
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]phenyl]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]phenyl]piperazine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 675.75 g/mol, XLogP of 3.66, 8 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]phenyl]piperazine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 136501670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).