8-(4-methylsulfonylpiperazin-1-yl)-2-morpholin-4-yl-4-phenylpyrido[3,2-d]pyrimidine-6-carboxylic acid

C23H26N6O5S — CID 46869699

IUPAC8-(4-methylsulfonylpiperazin-1-yl)-2-morpholin-4-yl-4-phenylpyrido[3,2-d]pyrimidine-6-carboxylic acid
SMILESCS(=O)(=O)N1CCN(c2cc(C(=O)O)nc3c(-c4ccccc4)nc(N4CCOCC4)nc23)CC1
InChIInChI=1S/C23H26N6O5S/c1-35(32,33)29-9-7-27(8-10-29)18-15-17(22(30)31)24-21-19(16-5-3-2-4-6-16)25-23(26-20(18)21)28-11-13-34-14-12-28/h2-6,15H,7-14H2,1H3,(H,30,31)
InChIKeySLHCHOIZUPAEJC-UHFFFAOYSA-N
MW498.57 g/mol
LogP1.31
Rot. Bonds5

About 8-(4-methylsulfonylpiperazin-1-yl)-2-morpholin-4-yl-4-phenylpyrido[3,2-d]pyrimidine-6-carboxylic acid

8-(4-methylsulfonylpiperazin-1-yl)-2-morpholin-4-yl-4-phenylpyrido[3,2-d]pyrimidine-6-carboxylic acid (PubChem CID 46869699) has the molecular formula C23H26N6O5S and a molecular weight of 498.57 g/mol. Its IUPAC name is 8-(4-methylsulfonylpiperazin-1-yl)-2-morpholin-4-yl-4-phenylpyrido[3,2-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name8-(4-methylsulfonylpiperazin-1-yl)-2-morpholin-4-yl-4-phenylpyrido[3,2-d]pyrimidine-6-carboxylic acid
PubChem CID46869699
Molecular FormulaC23H26N6O5S
Molecular Weight498.57 g/mol
Exact Mass498.17
IUPAC Name8-(4-methylsulfonylpiperazin-1-yl)-2-morpholin-4-yl-4-phenylpyrido[3,2-d]pyrimidine-6-carboxylic acid
SMILESCS(=O)(=O)N1CCN(c2cc(C(=O)O)nc3c(-c4ccccc4)nc(N4CCOCC4)nc23)CC1
InChIInChI=1S/C23H26N6O5S/c1-35(32,33)29-9-7-27(8-10-29)18-15-17(22(30)31)24-21-19(16-5-3-2-4-6-16)25-23(26-20(18)21)28-11-13-34-14-12-28/h2-6,15H,7-14H2,1H3,(H,30,31)
InChIKeySLHCHOIZUPAEJC-UHFFFAOYSA-N
XLogP1.31
TPSA129.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-(4-methylsulfonylpiperazin-1-yl)-2-morpholin-4-yl-4-phenylpyrido[3,2-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 8-(4-methylsulfonylpiperazin-1-yl)-2-morpholin-4-yl-4-phenylpyrido[3,2-d]pyrimidine-6-carboxylic acid (CID 46869699) is 8-(4-methylsulfonylpiperazin-1-yl)-2-morpholin-4-yl-4-phenylpyrido[3,2-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 8-(4-methylsulfonylpiperazin-1-yl)-2-morpholin-4-yl-4-phenylpyrido[3,2-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 8-(4-methylsulfonylpiperazin-1-yl)-2-morpholin-4-yl-4-phenylpyrido[3,2-d]pyrimidine-6-carboxylic acid is CS(=O)(=O)N1CCN(c2cc(C(=O)O)nc3c(-c4ccccc4)nc(N4CCOCC4)nc23)CC1.
What is the InChIKey of 8-(4-methylsulfonylpiperazin-1-yl)-2-morpholin-4-yl-4-phenylpyrido[3,2-d]pyrimidine-6-carboxylic acid?
The InChIKey is SLHCHOIZUPAEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O5S/c1-35(32,33)29-9-7-27(8-10-29)18-15-17(22(30)31)24-21-19(16-5-3-2-4-6-16)25-23(26-20(18)21)28-11-13-34-14-12-28/h2-6,15H,7-14H2,1H3,(H,30,31).
What are the key properties of 8-(4-methylsulfonylpiperazin-1-yl)-2-morpholin-4-yl-4-phenylpyrido[3,2-d]pyrimidine-6-carboxylic acid?
8-(4-methylsulfonylpiperazin-1-yl)-2-morpholin-4-yl-4-phenylpyrido[3,2-d]pyrimidine-6-carboxylic acid has a molecular weight of 498.57 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methylsulfonylpiperazin-1-yl)-2-morpholin-4-yl-4-phenylpyrido[3,2-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 46869699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).