1-(cyclopentylmethyl)-3-[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]urea

C26H39N5OSSi — CID 171546357

About 1-(cyclopentylmethyl)-3-[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]urea

1-(cyclopentylmethyl)-3-[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]urea (PubChem CID 171546357) has the molecular formula C26H39N5OSSi and a molecular weight of 497.79 g/mol. Its IUPAC name is 1-(cyclopentylmethyl)-3-[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]urea.

Molecular Properties

• Compound Name: 1-(cyclopentylmethyl)-3-[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]urea
• PubChem CID: 171546357
• Molecular Formula: C26H39N5OSSi
• Molecular Weight: 497.79 g/mol
• Exact Mass: 497.26
• IUPAC Name: 1-(cyclopentylmethyl)-3-[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]urea
• SMILES: CSc1ncc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)cc(NC(=O)NCC3CCCC3)nc2n1
• InChI: InChI=1S/C26H39N5OSSi/c1-17(2)34(18(3)4,19(5)6)13-12-21-14-23(29-24-22(21)16-28-26(31-24)33-7)30-25(32)27-15-20-10-8-9-11-20/h14,16-20H,8-11,15H2,1-7H3,(H2,27,28,29,30,31,32)
• InChIKey: UFSKXFTYDZQIBY-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 79.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.79
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopentylmethyl)-3-[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]urea?

The IUPAC name of 1-(cyclopentylmethyl)-3-[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]urea (CID 171546357) is 1-(cyclopentylmethyl)-3-[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]urea.

What is the SMILES notation for 1-(cyclopentylmethyl)-3-[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]urea?

The canonical SMILES for 1-(cyclopentylmethyl)-3-[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]urea is CSc1ncc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)cc(NC(=O)NCC3CCCC3)nc2n1.

What is the InChIKey of 1-(cyclopentylmethyl)-3-[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]urea?

The InChIKey is UFSKXFTYDZQIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5OSSi/c1-17(2)34(18(3)4,19(5)6)13-12-21-14-23(29-24-22(21)16-28-26(31-24)33-7)30-25(32)27-15-20-10-8-9-11-20/h14,16-20H,8-11,15H2,1-7H3,(H2,27,28,29,30,31,32).

What are the key properties of 1-(cyclopentylmethyl)-3-[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]urea?

1-(cyclopentylmethyl)-3-[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]urea has a molecular weight of 497.79 g/mol, XLogP of 6.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyclopentylmethyl)-3-[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]urea is sourced from PubChem (CID 171546357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).