tert-butyl N-[(2S)-3-methoxy-2-[[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]amino]propyl]carbamate

C28H45N5O3SSi — CID 171546245

IUPACtert-butyl N-[(2S)-3-methoxy-2-[[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]amino]propyl]carbamate
SMILESCOC[C@H](CNC(=O)OC(C)(C)C)Nc1cc(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cnc(SC)nc2n1
InChIInChI=1S/C28H45N5O3SSi/c1-18(2)38(19(3)4,20(5)6)13-12-21-14-24(32-25-23(21)16-29-26(33-25)37-11)31-22(17-35-10)15-30-27(34)36-28(7,8)9/h14,16,18-20,22H,15,17H2,1-11H3,(H,30,34)(H,29,31,32,33)/t22-/m0/s1
InChIKeyPMIYTWNWJSKRAZ-QFIPXVFZSA-N
MW559.85 g/mol
LogP6.27
Rot. Bonds10

About tert-butyl N-[(2S)-3-methoxy-2-[[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]amino]propyl]carbamate

tert-butyl N-[(2S)-3-methoxy-2-[[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]amino]propyl]carbamate (PubChem CID 171546245) has the molecular formula C28H45N5O3SSi and a molecular weight of 559.85 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-methoxy-2-[[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-methoxy-2-[[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]amino]propyl]carbamate
PubChem CID171546245
Molecular FormulaC28H45N5O3SSi
Molecular Weight559.85 g/mol
Exact Mass559.30
IUPAC Nametert-butyl N-[(2S)-3-methoxy-2-[[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]amino]propyl]carbamate
SMILESCOC[C@H](CNC(=O)OC(C)(C)C)Nc1cc(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cnc(SC)nc2n1
InChIInChI=1S/C28H45N5O3SSi/c1-18(2)38(19(3)4,20(5)6)13-12-21-14-24(32-25-23(21)16-29-26(33-25)37-11)31-22(17-35-10)15-30-27(34)36-28(7,8)9/h14,16,18-20,22H,15,17H2,1-11H3,(H,30,34)(H,29,31,32,33)/t22-/m0/s1
InChIKeyPMIYTWNWJSKRAZ-QFIPXVFZSA-N
XLogP6.27
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.85
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-3-methoxy-2-[[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]amino]propyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-methoxy-2-[[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-methoxy-2-[[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]amino]propyl]carbamate (CID 171546245) is tert-butyl N-[(2S)-3-methoxy-2-[[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-methoxy-2-[[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-methoxy-2-[[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]amino]propyl]carbamate is COC[C@H](CNC(=O)OC(C)(C)C)Nc1cc(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cnc(SC)nc2n1.
What is the InChIKey of tert-butyl N-[(2S)-3-methoxy-2-[[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]amino]propyl]carbamate?
The InChIKey is PMIYTWNWJSKRAZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H45N5O3SSi/c1-18(2)38(19(3)4,20(5)6)13-12-21-14-24(32-25-23(21)16-29-26(33-25)37-11)31-22(17-35-10)15-30-27(34)36-28(7,8)9/h14,16,18-20,22H,15,17H2,1-11H3,(H,30,34)(H,29,31,32,33)/t22-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-methoxy-2-[[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]amino]propyl]carbamate?
tert-butyl N-[(2S)-3-methoxy-2-[[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]amino]propyl]carbamate has a molecular weight of 559.85 g/mol, XLogP of 6.27, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-methoxy-2-[[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]amino]propyl]carbamate is sourced from PubChem (CID 171546245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).