benzyl N-[2-cyclopentyl-2-[[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]amino]ethyl]carbamate

C34H47N5O2SSi — CID 171546497

IUPACbenzyl N-[2-cyclopentyl-2-[[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]amino]ethyl]carbamate
SMILESCSc1ncc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)cc(NC(CNC(=O)OCc3ccccc3)C3CCCC3)nc2n1
InChIInChI=1S/C34H47N5O2SSi/c1-23(2)43(24(3)4,25(5)6)18-17-28-19-31(38-32-29(28)20-35-33(39-32)42-7)37-30(27-15-11-12-16-27)21-36-34(40)41-22-26-13-9-8-10-14-26/h8-10,13-14,19-20,23-25,27,30H,11-12,15-16,21-22H2,1-7H3,(H,36,40)(H,35,37,38,39)
InChIKeyIPDHTMKBRDREIG-UHFFFAOYSA-N
MW617.94 g/mol
LogP8.21
Rot. Bonds11

About benzyl N-[2-cyclopentyl-2-[[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]amino]ethyl]carbamate

benzyl N-[2-cyclopentyl-2-[[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]amino]ethyl]carbamate (PubChem CID 171546497) has the molecular formula C34H47N5O2SSi and a molecular weight of 617.94 g/mol. Its IUPAC name is benzyl N-[2-cyclopentyl-2-[[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]amino]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-cyclopentyl-2-[[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]amino]ethyl]carbamate
PubChem CID171546497
Molecular FormulaC34H47N5O2SSi
Molecular Weight617.94 g/mol
Exact Mass617.32
IUPAC Namebenzyl N-[2-cyclopentyl-2-[[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]amino]ethyl]carbamate
SMILESCSc1ncc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)cc(NC(CNC(=O)OCc3ccccc3)C3CCCC3)nc2n1
InChIInChI=1S/C34H47N5O2SSi/c1-23(2)43(24(3)4,25(5)6)18-17-28-19-31(38-32-29(28)20-35-33(39-32)42-7)37-30(27-15-11-12-16-27)21-36-34(40)41-22-26-13-9-8-10-14-26/h8-10,13-14,19-20,23-25,27,30H,11-12,15-16,21-22H2,1-7H3,(H,36,40)(H,35,37,38,39)
InChIKeyIPDHTMKBRDREIG-UHFFFAOYSA-N
XLogP8.21
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.94
LogP ≤ 58.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl N-[2-cyclopentyl-2-[[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]amino]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-cyclopentyl-2-[[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]amino]ethyl]carbamate?
The IUPAC name of benzyl N-[2-cyclopentyl-2-[[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]amino]ethyl]carbamate (CID 171546497) is benzyl N-[2-cyclopentyl-2-[[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]amino]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-cyclopentyl-2-[[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]amino]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-cyclopentyl-2-[[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]amino]ethyl]carbamate is CSc1ncc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)cc(NC(CNC(=O)OCc3ccccc3)C3CCCC3)nc2n1.
What is the InChIKey of benzyl N-[2-cyclopentyl-2-[[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]amino]ethyl]carbamate?
The InChIKey is IPDHTMKBRDREIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N5O2SSi/c1-23(2)43(24(3)4,25(5)6)18-17-28-19-31(38-32-29(28)20-35-33(39-32)42-7)37-30(27-15-11-12-16-27)21-36-34(40)41-22-26-13-9-8-10-14-26/h8-10,13-14,19-20,23-25,27,30H,11-12,15-16,21-22H2,1-7H3,(H,36,40)(H,35,37,38,39).
What are the key properties of benzyl N-[2-cyclopentyl-2-[[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]amino]ethyl]carbamate?
benzyl N-[2-cyclopentyl-2-[[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]amino]ethyl]carbamate has a molecular weight of 617.94 g/mol, XLogP of 8.21, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-cyclopentyl-2-[[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]amino]ethyl]carbamate is sourced from PubChem (CID 171546497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).