1-cyclopentyl-3-[5-ethynyl-2-[2-[3-(methylsulfonylmethyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-yl]urea

C28H33N7O3S — CID 171546484

About 1-cyclopentyl-3-[5-ethynyl-2-[2-[3-(methylsulfonylmethyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-yl]urea

1-cyclopentyl-3-[5-ethynyl-2-[2-[3-(methylsulfonylmethyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-yl]urea (PubChem CID 171546484) has the molecular formula C28H33N7O3S and a molecular weight of 547.69 g/mol. Its IUPAC name is 1-cyclopentyl-3-[5-ethynyl-2-[2-[3-(methylsulfonylmethyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-yl]urea.

Molecular Properties

• Compound Name: 1-cyclopentyl-3-[5-ethynyl-2-[2-[3-(methylsulfonylmethyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-yl]urea
• PubChem CID: 171546484
• Molecular Formula: C28H33N7O3S
• Molecular Weight: 547.69 g/mol
• Exact Mass: 547.24
• IUPAC Name: 1-cyclopentyl-3-[5-ethynyl-2-[2-[3-(methylsulfonylmethyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-yl]urea
• SMILES: C#Cc1cc(NC(=O)NC2CCCC2)nc2nc(Nc3ccccc3N3CCCC(CS(C)(=O)=O)C3)ncc12
• InChI: InChI=1S/C28H33N7O3S/c1-3-20-15-25(33-28(36)30-21-10-4-5-11-21)32-26-22(20)16-29-27(34-26)31-23-12-6-7-13-24(23)35-14-8-9-19(17-35)18-39(2,37)38/h1,6-7,12-13,15-16,19,21H,4-5,8-11,14,17-18H2,2H3,(H3,29,30,31,32,33,34,36)
• InChIKey: SAPRSHHMNHTDEY-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 129.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.69
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[5-ethynyl-2-[2-[3-(methylsulfonylmethyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-yl]urea?

The IUPAC name of 1-cyclopentyl-3-[5-ethynyl-2-[2-[3-(methylsulfonylmethyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-yl]urea (CID 171546484) is 1-cyclopentyl-3-[5-ethynyl-2-[2-[3-(methylsulfonylmethyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-yl]urea.

What is the SMILES notation for 1-cyclopentyl-3-[5-ethynyl-2-[2-[3-(methylsulfonylmethyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-yl]urea?

The canonical SMILES for 1-cyclopentyl-3-[5-ethynyl-2-[2-[3-(methylsulfonylmethyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-yl]urea is C#Cc1cc(NC(=O)NC2CCCC2)nc2nc(Nc3ccccc3N3CCCC(CS(C)(=O)=O)C3)ncc12.

What is the InChIKey of 1-cyclopentyl-3-[5-ethynyl-2-[2-[3-(methylsulfonylmethyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-yl]urea?

The InChIKey is SAPRSHHMNHTDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O3S/c1-3-20-15-25(33-28(36)30-21-10-4-5-11-21)32-26-22(20)16-29-27(34-26)31-23-12-6-7-13-24(23)35-14-8-9-19(17-35)18-39(2,37)38/h1,6-7,12-13,15-16,19,21H,4-5,8-11,14,17-18H2,2H3,(H3,29,30,31,32,33,34,36).

What are the key properties of 1-cyclopentyl-3-[5-ethynyl-2-[2-[3-(methylsulfonylmethyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-yl]urea?

1-cyclopentyl-3-[5-ethynyl-2-[2-[3-(methylsulfonylmethyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-yl]urea has a molecular weight of 547.69 g/mol, XLogP of 4.07, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopentyl-3-[5-ethynyl-2-[2-[3-(methylsulfonylmethyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-yl]urea is sourced from PubChem (CID 171546484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).