8-ethyl-5-oxo-2-(4-prop-2-ynylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-6-carboxylic acid

C17H19N5O3 — CID 12917694

IUPAC8-ethyl-5-oxo-2-(4-prop-2-ynylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-6-carboxylic acid
SMILESC#CCN1CCN(c2ncc3c(=O)c(C(=O)O)cn(CC)c3n2)CC1
InChIInChI=1S/C17H19N5O3/c1-3-5-20-6-8-22(9-7-20)17-18-10-12-14(23)13(16(24)25)11-21(4-2)15(12)19-17/h1,10-11H,4-9H2,2H3,(H,24,25)
InChIKeyBSWMQBWDHDGMBM-UHFFFAOYSA-N
MW341.37 g/mol
LogP0.26
Rot. Bonds4

About 8-ethyl-5-oxo-2-(4-prop-2-ynylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-6-carboxylic acid

8-ethyl-5-oxo-2-(4-prop-2-ynylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 12917694) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is 8-ethyl-5-oxo-2-(4-prop-2-ynylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name8-ethyl-5-oxo-2-(4-prop-2-ynylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID12917694
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Name8-ethyl-5-oxo-2-(4-prop-2-ynylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-6-carboxylic acid
SMILESC#CCN1CCN(c2ncc3c(=O)c(C(=O)O)cn(CC)c3n2)CC1
InChIInChI=1S/C17H19N5O3/c1-3-5-20-6-8-22(9-7-20)17-18-10-12-14(23)13(16(24)25)11-21(4-2)15(12)19-17/h1,10-11H,4-9H2,2H3,(H,24,25)
InChIKeyBSWMQBWDHDGMBM-UHFFFAOYSA-N
XLogP0.26
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-ethyl-5-oxo-2-(4-prop-2-ynylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 8-ethyl-5-oxo-2-(4-prop-2-ynylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-6-carboxylic acid (CID 12917694) is 8-ethyl-5-oxo-2-(4-prop-2-ynylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 8-ethyl-5-oxo-2-(4-prop-2-ynylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 8-ethyl-5-oxo-2-(4-prop-2-ynylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-6-carboxylic acid is C#CCN1CCN(c2ncc3c(=O)c(C(=O)O)cn(CC)c3n2)CC1.
What is the InChIKey of 8-ethyl-5-oxo-2-(4-prop-2-ynylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is BSWMQBWDHDGMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3/c1-3-5-20-6-8-22(9-7-20)17-18-10-12-14(23)13(16(24)25)11-21(4-2)15(12)19-17/h1,10-11H,4-9H2,2H3,(H,24,25).
What are the key properties of 8-ethyl-5-oxo-2-(4-prop-2-ynylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-6-carboxylic acid?
8-ethyl-5-oxo-2-(4-prop-2-ynylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 341.37 g/mol, XLogP of 0.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-5-oxo-2-(4-prop-2-ynylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 12917694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).