3-[3-[5-[5-amino-3-[4-[(dimethylamino)methyl]anilino]-1,2,4-triazol-1-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]propanoyl]-1-(pyridin-3-ylmethyl)pyridin-2-one

C32H32N10O2 — CID 58499307

IUPAC3-[3-[5-[5-amino-3-[4-[(dimethylamino)methyl]anilino]-1,2,4-triazol-1-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]propanoyl]-1-(pyridin-3-ylmethyl)pyridin-2-one
SMILESCN(C)Cc1ccc(Nc2nc(N)n(-c3ccc4[nH]c(CCC(=O)c5cccn(Cc6cccnc6)c5=O)cc4n3)n2)cc1
InChIInChI=1S/C32H32N10O2/c1-40(2)19-21-7-9-23(10-8-21)36-32-38-31(33)42(39-32)29-14-12-26-27(37-29)17-24(35-26)11-13-28(43)25-6-4-16-41(30(25)44)20-22-5-3-15-34-18-22/h3-10,12,14-18,35H,11,13,19-20H2,1-2H3,(H3,33,36,38,39)
InChIKeyQZUVVCSHBBCFCV-UHFFFAOYSA-N
MW588.68 g/mol
LogP3.95
Rot. Bonds11

About 3-[3-[5-[5-amino-3-[4-[(dimethylamino)methyl]anilino]-1,2,4-triazol-1-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]propanoyl]-1-(pyridin-3-ylmethyl)pyridin-2-one

3-[3-[5-[5-amino-3-[4-[(dimethylamino)methyl]anilino]-1,2,4-triazol-1-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]propanoyl]-1-(pyridin-3-ylmethyl)pyridin-2-one (PubChem CID 58499307) has the molecular formula C32H32N10O2 and a molecular weight of 588.68 g/mol. Its IUPAC name is 3-[3-[5-[5-amino-3-[4-[(dimethylamino)methyl]anilino]-1,2,4-triazol-1-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]propanoyl]-1-(pyridin-3-ylmethyl)pyridin-2-one.

Molecular Properties

Compound Name3-[3-[5-[5-amino-3-[4-[(dimethylamino)methyl]anilino]-1,2,4-triazol-1-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]propanoyl]-1-(pyridin-3-ylmethyl)pyridin-2-one
PubChem CID58499307
Molecular FormulaC32H32N10O2
Molecular Weight588.68 g/mol
Exact Mass588.27
IUPAC Name3-[3-[5-[5-amino-3-[4-[(dimethylamino)methyl]anilino]-1,2,4-triazol-1-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]propanoyl]-1-(pyridin-3-ylmethyl)pyridin-2-one
SMILESCN(C)Cc1ccc(Nc2nc(N)n(-c3ccc4[nH]c(CCC(=O)c5cccn(Cc6cccnc6)c5=O)cc4n3)n2)cc1
InChIInChI=1S/C32H32N10O2/c1-40(2)19-21-7-9-23(10-8-21)36-32-38-31(33)42(39-32)29-14-12-26-27(37-29)17-24(35-26)11-13-28(43)25-6-4-16-41(30(25)44)20-22-5-3-15-34-18-22/h3-10,12,14-18,35H,11,13,19-20H2,1-2H3,(H3,33,36,38,39)
InChIKeyQZUVVCSHBBCFCV-UHFFFAOYSA-N
XLogP3.95
TPSA152.64 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.68
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 3-[3-[5-[5-amino-3-[4-[(dimethylamino)methyl]anilino]-1,2,4-triazol-1-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]propanoyl]-1-(pyridin-3-ylmethyl)pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-[5-amino-3-[4-[(dimethylamino)methyl]anilino]-1,2,4-triazol-1-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]propanoyl]-1-(pyridin-3-ylmethyl)pyridin-2-one?
The IUPAC name of 3-[3-[5-[5-amino-3-[4-[(dimethylamino)methyl]anilino]-1,2,4-triazol-1-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]propanoyl]-1-(pyridin-3-ylmethyl)pyridin-2-one (CID 58499307) is 3-[3-[5-[5-amino-3-[4-[(dimethylamino)methyl]anilino]-1,2,4-triazol-1-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]propanoyl]-1-(pyridin-3-ylmethyl)pyridin-2-one.
What is the SMILES notation for 3-[3-[5-[5-amino-3-[4-[(dimethylamino)methyl]anilino]-1,2,4-triazol-1-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]propanoyl]-1-(pyridin-3-ylmethyl)pyridin-2-one?
The canonical SMILES for 3-[3-[5-[5-amino-3-[4-[(dimethylamino)methyl]anilino]-1,2,4-triazol-1-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]propanoyl]-1-(pyridin-3-ylmethyl)pyridin-2-one is CN(C)Cc1ccc(Nc2nc(N)n(-c3ccc4[nH]c(CCC(=O)c5cccn(Cc6cccnc6)c5=O)cc4n3)n2)cc1.
What is the InChIKey of 3-[3-[5-[5-amino-3-[4-[(dimethylamino)methyl]anilino]-1,2,4-triazol-1-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]propanoyl]-1-(pyridin-3-ylmethyl)pyridin-2-one?
The InChIKey is QZUVVCSHBBCFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N10O2/c1-40(2)19-21-7-9-23(10-8-21)36-32-38-31(33)42(39-32)29-14-12-26-27(37-29)17-24(35-26)11-13-28(43)25-6-4-16-41(30(25)44)20-22-5-3-15-34-18-22/h3-10,12,14-18,35H,11,13,19-20H2,1-2H3,(H3,33,36,38,39).
What are the key properties of 3-[3-[5-[5-amino-3-[4-[(dimethylamino)methyl]anilino]-1,2,4-triazol-1-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]propanoyl]-1-(pyridin-3-ylmethyl)pyridin-2-one?
3-[3-[5-[5-amino-3-[4-[(dimethylamino)methyl]anilino]-1,2,4-triazol-1-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]propanoyl]-1-(pyridin-3-ylmethyl)pyridin-2-one has a molecular weight of 588.68 g/mol, XLogP of 3.95, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-[5-amino-3-[4-[(dimethylamino)methyl]anilino]-1,2,4-triazol-1-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]propanoyl]-1-(pyridin-3-ylmethyl)pyridin-2-one is sourced from PubChem (CID 58499307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).