3-(3-benzamidopyrrolidin-1-yl)-5-[4-[ethyl(2-methoxyethyl)carbamoyl]anilino]-1,2,4-triazine-6-carboxamide

C27H32N8O4 — CID 123560835

IUPAC3-(3-benzamidopyrrolidin-1-yl)-5-[4-[ethyl(2-methoxyethyl)carbamoyl]anilino]-1,2,4-triazine-6-carboxamide
SMILESCCN(CCOC)C(=O)c1ccc(Nc2nc(N3CCC(NC(=O)c4ccccc4)C3)nnc2C(N)=O)cc1
InChIInChI=1S/C27H32N8O4/c1-3-34(15-16-39-2)26(38)19-9-11-20(12-10-19)29-24-22(23(28)36)32-33-27(31-24)35-14-13-21(17-35)30-25(37)18-7-5-4-6-8-18/h4-12,21H,3,13-17H2,1-2H3,(H2,28,36)(H,30,37)(H,29,31,33)
InChIKeyOSDDSVYVUQQFQG-UHFFFAOYSA-N
MW532.61 g/mol
LogP1.83
Rot. Bonds11

About 3-(3-benzamidopyrrolidin-1-yl)-5-[4-[ethyl(2-methoxyethyl)carbamoyl]anilino]-1,2,4-triazine-6-carboxamide

3-(3-benzamidopyrrolidin-1-yl)-5-[4-[ethyl(2-methoxyethyl)carbamoyl]anilino]-1,2,4-triazine-6-carboxamide (PubChem CID 123560835) has the molecular formula C27H32N8O4 and a molecular weight of 532.61 g/mol. Its IUPAC name is 3-(3-benzamidopyrrolidin-1-yl)-5-[4-[ethyl(2-methoxyethyl)carbamoyl]anilino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name3-(3-benzamidopyrrolidin-1-yl)-5-[4-[ethyl(2-methoxyethyl)carbamoyl]anilino]-1,2,4-triazine-6-carboxamide
PubChem CID123560835
Molecular FormulaC27H32N8O4
Molecular Weight532.61 g/mol
Exact Mass532.25
IUPAC Name3-(3-benzamidopyrrolidin-1-yl)-5-[4-[ethyl(2-methoxyethyl)carbamoyl]anilino]-1,2,4-triazine-6-carboxamide
SMILESCCN(CCOC)C(=O)c1ccc(Nc2nc(N3CCC(NC(=O)c4ccccc4)C3)nnc2C(N)=O)cc1
InChIInChI=1S/C27H32N8O4/c1-3-34(15-16-39-2)26(38)19-9-11-20(12-10-19)29-24-22(23(28)36)32-33-27(31-24)35-14-13-21(17-35)30-25(37)18-7-5-4-6-8-18/h4-12,21H,3,13-17H2,1-2H3,(H2,28,36)(H,30,37)(H,29,31,33)
InChIKeyOSDDSVYVUQQFQG-UHFFFAOYSA-N
XLogP1.83
TPSA155.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.61
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(3-benzamidopyrrolidin-1-yl)-5-[4-[ethyl(2-methoxyethyl)carbamoyl]anilino]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 3-(3-benzamidopyrrolidin-1-yl)-5-[4-[ethyl(2-methoxyethyl)carbamoyl]anilino]-1,2,4-triazine-6-carboxamide (CID 123560835) is 3-(3-benzamidopyrrolidin-1-yl)-5-[4-[ethyl(2-methoxyethyl)carbamoyl]anilino]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 3-(3-benzamidopyrrolidin-1-yl)-5-[4-[ethyl(2-methoxyethyl)carbamoyl]anilino]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 3-(3-benzamidopyrrolidin-1-yl)-5-[4-[ethyl(2-methoxyethyl)carbamoyl]anilino]-1,2,4-triazine-6-carboxamide is CCN(CCOC)C(=O)c1ccc(Nc2nc(N3CCC(NC(=O)c4ccccc4)C3)nnc2C(N)=O)cc1.
What is the InChIKey of 3-(3-benzamidopyrrolidin-1-yl)-5-[4-[ethyl(2-methoxyethyl)carbamoyl]anilino]-1,2,4-triazine-6-carboxamide?
The InChIKey is OSDDSVYVUQQFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O4/c1-3-34(15-16-39-2)26(38)19-9-11-20(12-10-19)29-24-22(23(28)36)32-33-27(31-24)35-14-13-21(17-35)30-25(37)18-7-5-4-6-8-18/h4-12,21H,3,13-17H2,1-2H3,(H2,28,36)(H,30,37)(H,29,31,33).
What are the key properties of 3-(3-benzamidopyrrolidin-1-yl)-5-[4-[ethyl(2-methoxyethyl)carbamoyl]anilino]-1,2,4-triazine-6-carboxamide?
3-(3-benzamidopyrrolidin-1-yl)-5-[4-[ethyl(2-methoxyethyl)carbamoyl]anilino]-1,2,4-triazine-6-carboxamide has a molecular weight of 532.61 g/mol, XLogP of 1.83, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-benzamidopyrrolidin-1-yl)-5-[4-[ethyl(2-methoxyethyl)carbamoyl]anilino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 123560835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).