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]methyl]piperazine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

C37H39N9O5 — CID 136501599

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]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)cc2)c(O)cc1O
InChIInChI=1S/C37H39N9O5/c1-21(2)27-17-28(30(48)18-29(27)47)33-42-43-37(51)46(33)26-11-6-23(7-12-26)20-44-13-15-45(16-14-44)35(50)24-8-3-22(4-9-24)5-10-25-19-39-32-31(25)34(49)41-36(38)40-32/h3-4,6-9,11-12,17-19,21,47-48H,5,10,13-16,20H2,1-2H3,(H,43,51)(H4,38,39,40,41,49)
InChIKeyJCOQMCQWLBOTAG-UHFFFAOYSA-N
MW689.78 g/mol
LogP3.65
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]phenyl]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]phenyl]methyl]piperazine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 136501599) has the molecular formula C37H39N9O5 and a molecular weight of 689.78 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]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]phenyl]methyl]piperazine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
PubChem CID136501599
Molecular FormulaC37H39N9O5
Molecular Weight689.78 g/mol
Exact Mass689.31
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]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)cc2)c(O)cc1O
InChIInChI=1S/C37H39N9O5/c1-21(2)27-17-28(30(48)18-29(27)47)33-42-43-37(51)46(33)26-11-6-23(7-12-26)20-44-13-15-45(16-14-44)35(50)24-8-3-22(4-9-24)5-10-25-19-39-32-31(25)34(49)41-36(38)40-32/h3-4,6-9,11-12,17-19,21,47-48H,5,10,13-16,20H2,1-2H3,(H,43,51)(H4,38,39,40,41,49)
InChIKeyJCOQMCQWLBOTAG-UHFFFAOYSA-N
XLogP3.65
TPSA202.25 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.78
LogP ≤ 53.65
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]phenyl]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]phenyl]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]phenyl]methyl]piperazine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (CID 136501599) 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]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]phenyl]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]phenyl]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)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]methyl]piperazine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is JCOQMCQWLBOTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N9O5/c1-21(2)27-17-28(30(48)18-29(27)47)33-42-43-37(51)46(33)26-11-6-23(7-12-26)20-44-13-15-45(16-14-44)35(50)24-8-3-22(4-9-24)5-10-25-19-39-32-31(25)34(49)41-36(38)40-32/h3-4,6-9,11-12,17-19,21,47-48H,5,10,13-16,20H2,1-2H3,(H,43,51)(H4,38,39,40,41,49).
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]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]phenyl]methyl]piperazine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 689.78 g/mol, XLogP of 3.65, 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]phenyl]methyl]piperazine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 136501599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).