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

C39H40N10O5 — CID 136501589

IUPAC2-amino-5-[2-[4-[4-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylbenzimidazol-2-yl]piperidine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(c2)nc(C2CCN(C(=O)c4ccc(CCc5c[nH]c6nc(N)[nH]c(=O)c56)cc4)CC2)n3C)c(O)cc1O
InChIInChI=1S/C39H40N10O5/c1-20(2)26-17-27(31(51)18-30(26)50)35-45-46-39(54)49(35)25-10-11-29-28(16-25)42-34(47(29)3)22-12-14-48(15-13-22)37(53)23-7-4-21(5-8-23)6-9-24-19-41-33-32(24)36(52)44-38(40)43-33/h4-5,7-8,10-11,16-20,22,50-51H,6,9,12-15H2,1-3H3,(H,46,54)(H4,40,41,43,44,52)
InChIKeyLNNSMFKSIXZTJJ-UHFFFAOYSA-N
MW728.81 g/mol
LogP4.60
Rot. Bonds8

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

2-amino-5-[2-[4-[4-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylbenzimidazol-2-yl]piperidine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 136501589) has the molecular formula C39H40N10O5 and a molecular weight of 728.81 g/mol. Its IUPAC name is 2-amino-5-[2-[4-[4-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylbenzimidazol-2-yl]piperidine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-5-[2-[4-[4-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylbenzimidazol-2-yl]piperidine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
PubChem CID136501589
Molecular FormulaC39H40N10O5
Molecular Weight728.81 g/mol
Exact Mass728.32
IUPAC Name2-amino-5-[2-[4-[4-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylbenzimidazol-2-yl]piperidine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(c2)nc(C2CCN(C(=O)c4ccc(CCc5c[nH]c6nc(N)[nH]c(=O)c56)cc4)CC2)n3C)c(O)cc1O
InChIInChI=1S/C39H40N10O5/c1-20(2)26-17-27(31(51)18-30(26)50)35-45-46-39(54)49(35)25-10-11-29-28(16-25)42-34(47(29)3)22-12-14-48(15-13-22)37(53)23-7-4-21(5-8-23)6-9-24-19-41-33-32(24)36(52)44-38(40)43-33/h4-5,7-8,10-11,16-20,22,50-51H,6,9,12-15H2,1-3H3,(H,46,54)(H4,40,41,43,44,52)
InChIKeyLNNSMFKSIXZTJJ-UHFFFAOYSA-N
XLogP4.60
TPSA216.83 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500728.81
LogP ≤ 54.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-[4-[4-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylbenzimidazol-2-yl]piperidine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-amino-5-[2-[4-[4-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylbenzimidazol-2-yl]piperidine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (CID 136501589) is 2-amino-5-[2-[4-[4-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylbenzimidazol-2-yl]piperidine-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-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylbenzimidazol-2-yl]piperidine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-5-[2-[4-[4-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylbenzimidazol-2-yl]piperidine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(c2)nc(C2CCN(C(=O)c4ccc(CCc5c[nH]c6nc(N)[nH]c(=O)c56)cc4)CC2)n3C)c(O)cc1O.
What is the InChIKey of 2-amino-5-[2-[4-[4-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylbenzimidazol-2-yl]piperidine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is LNNSMFKSIXZTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N10O5/c1-20(2)26-17-27(31(51)18-30(26)50)35-45-46-39(54)49(35)25-10-11-29-28(16-25)42-34(47(29)3)22-12-14-48(15-13-22)37(53)23-7-4-21(5-8-23)6-9-24-19-41-33-32(24)36(52)44-38(40)43-33/h4-5,7-8,10-11,16-20,22,50-51H,6,9,12-15H2,1-3H3,(H,46,54)(H4,40,41,43,44,52).
What are the key properties of 2-amino-5-[2-[4-[4-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylbenzimidazol-2-yl]piperidine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
2-amino-5-[2-[4-[4-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylbenzimidazol-2-yl]piperidine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 728.81 g/mol, XLogP of 4.60, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-[4-[4-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylbenzimidazol-2-yl]piperidine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 136501589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).