1-cyclopentyl-N-[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]ethane-1,2-diamine

C26H41N5SSi — CID 171546220

IUPAC1-cyclopentyl-N-[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]ethane-1,2-diamine
SMILESCSc1ncc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)cc(NC(CN)C3CCCC3)nc2n1
InChIInChI=1S/C26H41N5SSi/c1-17(2)33(18(3)4,19(5)6)13-12-21-14-24(29-23(15-27)20-10-8-9-11-20)30-25-22(21)16-28-26(31-25)32-7/h14,16-20,23H,8-11,15,27H2,1-7H3,(H,28,29,30,31)
InChIKeyUOHKULLAHYXCJL-UHFFFAOYSA-N
MW483.80 g/mol
LogP6.25
Rot. Bonds8

About 1-cyclopentyl-N-[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]ethane-1,2-diamine

1-cyclopentyl-N-[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]ethane-1,2-diamine (PubChem CID 171546220) has the molecular formula C26H41N5SSi and a molecular weight of 483.80 g/mol. Its IUPAC name is 1-cyclopentyl-N-[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]ethane-1,2-diamine.

Molecular Properties

Compound Name1-cyclopentyl-N-[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]ethane-1,2-diamine
PubChem CID171546220
Molecular FormulaC26H41N5SSi
Molecular Weight483.80 g/mol
Exact Mass483.29
IUPAC Name1-cyclopentyl-N-[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]ethane-1,2-diamine
SMILESCSc1ncc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)cc(NC(CN)C3CCCC3)nc2n1
InChIInChI=1S/C26H41N5SSi/c1-17(2)33(18(3)4,19(5)6)13-12-21-14-24(29-23(15-27)20-10-8-9-11-20)30-25-22(21)16-28-26(31-25)32-7/h14,16-20,23H,8-11,15,27H2,1-7H3,(H,28,29,30,31)
InChIKeyUOHKULLAHYXCJL-UHFFFAOYSA-N
XLogP6.25
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.80
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-N-[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]ethane-1,2-diamine?
The IUPAC name of 1-cyclopentyl-N-[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]ethane-1,2-diamine (CID 171546220) is 1-cyclopentyl-N-[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]ethane-1,2-diamine.
What is the SMILES notation for 1-cyclopentyl-N-[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]ethane-1,2-diamine?
The canonical SMILES for 1-cyclopentyl-N-[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]ethane-1,2-diamine is CSc1ncc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)cc(NC(CN)C3CCCC3)nc2n1.
What is the InChIKey of 1-cyclopentyl-N-[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]ethane-1,2-diamine?
The InChIKey is UOHKULLAHYXCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N5SSi/c1-17(2)33(18(3)4,19(5)6)13-12-21-14-24(29-23(15-27)20-10-8-9-11-20)30-25-22(21)16-28-26(31-25)32-7/h14,16-20,23H,8-11,15,27H2,1-7H3,(H,28,29,30,31).
What are the key properties of 1-cyclopentyl-N-[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]ethane-1,2-diamine?
1-cyclopentyl-N-[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]ethane-1,2-diamine has a molecular weight of 483.80 g/mol, XLogP of 6.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-N-[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]ethane-1,2-diamine is sourced from PubChem (CID 171546220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).