2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(4-fluoro-2-methylphenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one;hydrochloride

C26H27ClFN5O4S — CID 162324159

About 2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(4-fluoro-2-methylphenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one;hydrochloride

2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(4-fluoro-2-methylphenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one;hydrochloride (PubChem CID 162324159) has the molecular formula C26H27ClFN5O4S and a molecular weight of 560.05 g/mol. Its IUPAC name is 2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(4-fluoro-2-methylphenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one;hydrochloride.

Molecular Properties

• Compound Name: 2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(4-fluoro-2-methylphenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one;hydrochloride
• PubChem CID: 162324159
• Molecular Formula: C26H27ClFN5O4S
• Molecular Weight: 560.05 g/mol
• Exact Mass: 559.15
• IUPAC Name: 2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(4-fluoro-2-methylphenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one;hydrochloride
• SMILES: Cc1cc(F)ccc1Oc1cc2cnc(NC3CCN(S(=O)(=O)c4ccccc4)CC3)nc2n(C)c1=O.Cl
• InChI: InChI=1S/C26H26FN5O4S.ClH/c1-17-14-19(27)8-9-22(17)36-23-15-18-16-28-26(30-24(18)31(2)25(23)33)29-20-10-12-32(13-11-20)37(34,35)21-6-4-3-5-7-21;/h3-9,14-16,20H,10-13H2,1-2H3,(H,28,29,30);1H
• InChIKey: GLAOEFYTPLKNEX-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 106.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.05
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(4-fluoro-2-methylphenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one;hydrochloride?

The IUPAC name of 2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(4-fluoro-2-methylphenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one;hydrochloride (CID 162324159) is 2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(4-fluoro-2-methylphenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one;hydrochloride.

What is the SMILES notation for 2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(4-fluoro-2-methylphenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one;hydrochloride?

The canonical SMILES for 2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(4-fluoro-2-methylphenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one;hydrochloride is Cc1cc(F)ccc1Oc1cc2cnc(NC3CCN(S(=O)(=O)c4ccccc4)CC3)nc2n(C)c1=O.Cl.

What is the InChIKey of 2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(4-fluoro-2-methylphenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one;hydrochloride?

The InChIKey is GLAOEFYTPLKNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O4S.ClH/c1-17-14-19(27)8-9-22(17)36-23-15-18-16-28-26(30-24(18)31(2)25(23)33)29-20-10-12-32(13-11-20)37(34,35)21-6-4-3-5-7-21;/h3-9,14-16,20H,10-13H2,1-2H3,(H,28,29,30);1H.

What are the key properties of 2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(4-fluoro-2-methylphenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one;hydrochloride?

2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(4-fluoro-2-methylphenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one;hydrochloride has a molecular weight of 560.05 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(4-fluoro-2-methylphenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one;hydrochloride is sourced from PubChem (CID 162324159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).