1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(2-methyl-4-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethane-1,2-dione

C26H23N9O3 — CID 127037927

IUPAC1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(2-methyl-4-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethane-1,2-dione
SMILESCOc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCc4c(nc(C)nc4-c4ccccn4)C3)c12
InChIInChI=1S/C26H23N9O3/c1-14-30-13-35(33-14)25-23-21(20(38-3)11-29-25)17(10-28-23)24(36)26(37)34-9-7-16-19(12-34)31-15(2)32-22(16)18-6-4-5-8-27-18/h4-6,8,10-11,13,28H,7,9,12H2,1-3H3
InChIKeyJQJIEFIBYZRSJU-UHFFFAOYSA-N
MW509.53 g/mol
LogP2.39
Rot. Bonds5

About 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(2-methyl-4-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethane-1,2-dione

1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(2-methyl-4-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethane-1,2-dione (PubChem CID 127037927) has the molecular formula C26H23N9O3 and a molecular weight of 509.53 g/mol. Its IUPAC name is 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(2-methyl-4-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(2-methyl-4-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethane-1,2-dione
PubChem CID127037927
Molecular FormulaC26H23N9O3
Molecular Weight509.53 g/mol
Exact Mass509.19
IUPAC Name1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(2-methyl-4-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethane-1,2-dione
SMILESCOc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCc4c(nc(C)nc4-c4ccccn4)C3)c12
InChIInChI=1S/C26H23N9O3/c1-14-30-13-35(33-14)25-23-21(20(38-3)11-29-25)17(10-28-23)24(36)26(37)34-9-7-16-19(12-34)31-15(2)32-22(16)18-6-4-5-8-27-18/h4-6,8,10-11,13,28H,7,9,12H2,1-3H3
InChIKeyJQJIEFIBYZRSJU-UHFFFAOYSA-N
XLogP2.39
TPSA144.67 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.53
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(2-methyl-4-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethane-1,2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(2-methyl-4-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethane-1,2-dione?
The IUPAC name of 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(2-methyl-4-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethane-1,2-dione (CID 127037927) is 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(2-methyl-4-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(2-methyl-4-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethane-1,2-dione?
The canonical SMILES for 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(2-methyl-4-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethane-1,2-dione is COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCc4c(nc(C)nc4-c4ccccn4)C3)c12.
What is the InChIKey of 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(2-methyl-4-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethane-1,2-dione?
The InChIKey is JQJIEFIBYZRSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N9O3/c1-14-30-13-35(33-14)25-23-21(20(38-3)11-29-25)17(10-28-23)24(36)26(37)34-9-7-16-19(12-34)31-15(2)32-22(16)18-6-4-5-8-27-18/h4-6,8,10-11,13,28H,7,9,12H2,1-3H3.
What are the key properties of 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(2-methyl-4-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethane-1,2-dione?
1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(2-methyl-4-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethane-1,2-dione has a molecular weight of 509.53 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(2-methyl-4-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethane-1,2-dione is sourced from PubChem (CID 127037927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).