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

C41H43N9O5 — CID 136501699

IUPAC2-amino-5-[2-[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3CCC3CCN(C(=O)c4ccc(CCc5c[nH]c6nc(N)[nH]c(=O)c56)cc4)CC3)c2)c(O)cc1O
InChIInChI=1S/C41H43N9O5/c1-23(2)30-20-31(34(52)21-33(30)51)37-46-47-41(55)50(37)29-9-10-32-27(19-29)14-18-48(32)15-11-25-12-16-49(17-13-25)39(54)26-6-3-24(4-7-26)5-8-28-22-43-36-35(28)38(53)45-40(42)44-36/h3-4,6-7,9-10,14,18-23,25,51-52H,5,8,11-13,15-17H2,1-2H3,(H,47,55)(H4,42,43,44,45,53)
InChIKeyGWNLUERBPOOCGN-UHFFFAOYSA-N
MW741.85 g/mol
LogP5.59
Rot. Bonds10

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

2-amino-5-[2-[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 136501699) has the molecular formula C41H43N9O5 and a molecular weight of 741.85 g/mol. Its IUPAC name is 2-amino-5-[2-[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-5-[2-[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
PubChem CID136501699
Molecular FormulaC41H43N9O5
Molecular Weight741.85 g/mol
Exact Mass741.34
IUPAC Name2-amino-5-[2-[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3CCC3CCN(C(=O)c4ccc(CCc5c[nH]c6nc(N)[nH]c(=O)c56)cc4)CC3)c2)c(O)cc1O
InChIInChI=1S/C41H43N9O5/c1-23(2)30-20-31(34(52)21-33(30)51)37-46-47-41(55)50(37)29-9-10-32-27(19-29)14-18-48(32)15-11-25-12-16-49(17-13-25)39(54)26-6-3-24(4-7-26)5-8-28-22-43-36-35(28)38(53)45-40(42)44-36/h3-4,6-7,9-10,14,18-23,25,51-52H,5,8,11-13,15-17H2,1-2H3,(H,47,55)(H4,42,43,44,45,53)
InChIKeyGWNLUERBPOOCGN-UHFFFAOYSA-N
XLogP5.59
TPSA203.94 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500741.85
LogP ≤ 55.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 2-amino-5-[2-[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-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-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-amino-5-[2-[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (CID 136501699) is 2-amino-5-[2-[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]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-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-5-[2-[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3CCC3CCN(C(=O)c4ccc(CCc5c[nH]c6nc(N)[nH]c(=O)c56)cc4)CC3)c2)c(O)cc1O.
What is the InChIKey of 2-amino-5-[2-[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is GWNLUERBPOOCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43N9O5/c1-23(2)30-20-31(34(52)21-33(30)51)37-46-47-41(55)50(37)29-9-10-32-27(19-29)14-18-48(32)15-11-25-12-16-49(17-13-25)39(54)26-6-3-24(4-7-26)5-8-28-22-43-36-35(28)38(53)45-40(42)44-36/h3-4,6-7,9-10,14,18-23,25,51-52H,5,8,11-13,15-17H2,1-2H3,(H,47,55)(H4,42,43,44,45,53).
What are the key properties of 2-amino-5-[2-[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
2-amino-5-[2-[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 741.85 g/mol, XLogP of 5.59, 10 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-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 136501699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).