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-methylindazol-2-ium-2-yl]piperidine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

C39H41N10O5+ — CID 140785242

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-methylindazol-2-ium-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)c[n+](C2CCN(C(=O)c4ccc(CCc5c[nH]c6nc(N)[nH]c(=O)c56)cc4)CC2)n3C)c(O)cc1O
InChIInChI=1S/C39H40N10O5/c1-21(2)28-17-29(32(51)18-31(28)50)35-44-45-39(54)49(35)27-10-11-30-25(16-27)20-48(46(30)3)26-12-14-47(15-13-26)37(53)23-7-4-22(5-8-23)6-9-24-19-41-34-33(24)36(52)43-38(40)42-34/h4-5,7-8,10-11,16-21,26H,6,9,12-15H2,1-3H3,(H6-,40,41,42,43,44,45,50,51,52,54)/p+1
InChIKeyIGKAHCSTXDJFJG-UHFFFAOYSA-O
MW729.82 g/mol
LogP3.95
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-methylindazol-2-ium-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-methylindazol-2-ium-2-yl]piperidine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 140785242) has the molecular formula C39H41N10O5+ and a molecular weight of 729.82 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-methylindazol-2-ium-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-methylindazol-2-ium-2-yl]piperidine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
PubChem CID140785242
Molecular FormulaC39H41N10O5+
Molecular Weight729.82 g/mol
Exact Mass729.33
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-methylindazol-2-ium-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)c[n+](C2CCN(C(=O)c4ccc(CCc5c[nH]c6nc(N)[nH]c(=O)c56)cc4)CC2)n3C)c(O)cc1O
InChIInChI=1S/C39H40N10O5/c1-21(2)28-17-29(32(51)18-31(28)50)35-44-45-39(54)49(35)27-10-11-30-25(16-27)20-48(46(30)3)26-12-14-47(15-13-26)37(53)23-7-4-22(5-8-23)6-9-24-19-41-34-33(24)36(52)43-38(40)42-34/h4-5,7-8,10-11,16-21,26H,6,9,12-15H2,1-3H3,(H6-,40,41,42,43,44,45,50,51,52,54)/p+1
InChIKeyIGKAHCSTXDJFJG-UHFFFAOYSA-O
XLogP3.95
TPSA207.82 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.82
LogP ≤ 53.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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-methylindazol-2-ium-2-yl]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-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindazol-2-ium-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-methylindazol-2-ium-2-yl]piperidine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (CID 140785242) 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-methylindazol-2-ium-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-methylindazol-2-ium-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-methylindazol-2-ium-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)c[n+](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-methylindazol-2-ium-2-yl]piperidine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is IGKAHCSTXDJFJG-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H40N10O5/c1-21(2)28-17-29(32(51)18-31(28)50)35-44-45-39(54)49(35)27-10-11-30-25(16-27)20-48(46(30)3)26-12-14-47(15-13-26)37(53)23-7-4-22(5-8-23)6-9-24-19-41-34-33(24)36(52)43-38(40)42-34/h4-5,7-8,10-11,16-21,26H,6,9,12-15H2,1-3H3,(H6-,40,41,42,43,44,45,50,51,52,54)/p+1.
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-methylindazol-2-ium-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-methylindazol-2-ium-2-yl]piperidine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 729.82 g/mol, XLogP of 3.95, 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-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindazol-2-ium-2-yl]piperidine-1-carbonyl]phenyl]ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 140785242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).