tert-butyl 4-[4-[[7-(4-cyclopentyl-2-oxo-1,3-oxazolidin-3-yl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate

C41H57N7O4Si — CID 171546345

IUPACtert-butyl 4-[4-[[7-(4-cyclopentyl-2-oxo-1,3-oxazolidin-3-yl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
SMILESCC(C)[Si](C#Cc1cc(N2C(=O)OCC2C2CCCC2)nc2nc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)ncc12)(C(C)C)C(C)C
InChIInChI=1S/C41H57N7O4Si/c1-27(2)53(28(3)4,29(5)6)23-18-31-24-36(48-35(26-51-40(48)50)30-12-10-11-13-30)44-37-34(31)25-42-38(45-37)43-32-14-16-33(17-15-32)46-19-21-47(22-20-46)39(49)52-41(7,8)9/h14-17,24-25,27-30,35H,10-13,19-22,26H2,1-9H3,(H,42,43,44,45)
InChIKeyMPYMSVYHWBVUFO-UHFFFAOYSA-N
MW740.04 g/mol
LogP8.91
Rot. Bonds8

About tert-butyl 4-[4-[[7-(4-cyclopentyl-2-oxo-1,3-oxazolidin-3-yl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[7-(4-cyclopentyl-2-oxo-1,3-oxazolidin-3-yl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 171546345) has the molecular formula C41H57N7O4Si and a molecular weight of 740.04 g/mol. Its IUPAC name is tert-butyl 4-[4-[[7-(4-cyclopentyl-2-oxo-1,3-oxazolidin-3-yl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[7-(4-cyclopentyl-2-oxo-1,3-oxazolidin-3-yl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
PubChem CID171546345
Molecular FormulaC41H57N7O4Si
Molecular Weight740.04 g/mol
Exact Mass739.42
IUPAC Nametert-butyl 4-[4-[[7-(4-cyclopentyl-2-oxo-1,3-oxazolidin-3-yl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
SMILESCC(C)[Si](C#Cc1cc(N2C(=O)OCC2C2CCCC2)nc2nc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)ncc12)(C(C)C)C(C)C
InChIInChI=1S/C41H57N7O4Si/c1-27(2)53(28(3)4,29(5)6)23-18-31-24-36(48-35(26-51-40(48)50)30-12-10-11-13-30)44-37-34(31)25-42-38(45-37)43-32-14-16-33(17-15-32)46-19-21-47(22-20-46)39(49)52-41(7,8)9/h14-17,24-25,27-30,35H,10-13,19-22,26H2,1-9H3,(H,42,43,44,45)
InChIKeyMPYMSVYHWBVUFO-UHFFFAOYSA-N
XLogP8.91
TPSA113.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.04
LogP ≤ 58.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4-[[7-(4-cyclopentyl-2-oxo-1,3-oxazolidin-3-yl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate with MolForge

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Related Compounds

N-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxamide
CID 171546237
tert-butyl 4-[4-[(8-cyclopentyl-5-ethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazine-1-carboxylate
CID 11752697
tert-butyl 4-[4-[(8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]-1,4-diazepane-1-carboxylate
CID 11179909
tert-butyl 4-[4-[[5-amino-4-(propan-2-ylamino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 172553739
methyl 8-cyclopentyl-5-methyl-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 11376429
1-benzyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]urea
CID 171546285
1-(3-methyloxolan-3-yl)-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]urea
CID 171546226
tert-butyl 4-[4-[(1-cyclopentyl-2,2-dioxo-3,4-dihydropyrimido[4,5-c]thiazin-7-yl)amino]phenyl]piperazine-1-carboxylate
CID 10128647
tert-butyl 4-[4-[[4-(N-cyclohexylanilino)-5-methylpyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 70991580
ethyl 8-cyclopentyl-5-methyl-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 11467300
tert-butyl 4-[4-[[5-bromo-4-[methyl(oxolan-2-yl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;hydrochloride
CID 121410371
tert-butyl 4-[4-[[4-[(2-aminocyclopentyl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 139945615

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[7-(4-cyclopentyl-2-oxo-1,3-oxazolidin-3-yl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[7-(4-cyclopentyl-2-oxo-1,3-oxazolidin-3-yl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate (CID 171546345) is tert-butyl 4-[4-[[7-(4-cyclopentyl-2-oxo-1,3-oxazolidin-3-yl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[7-(4-cyclopentyl-2-oxo-1,3-oxazolidin-3-yl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[7-(4-cyclopentyl-2-oxo-1,3-oxazolidin-3-yl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate is CC(C)[Si](C#Cc1cc(N2C(=O)OCC2C2CCCC2)nc2nc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)ncc12)(C(C)C)C(C)C.
What is the InChIKey of tert-butyl 4-[4-[[7-(4-cyclopentyl-2-oxo-1,3-oxazolidin-3-yl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?
The InChIKey is MPYMSVYHWBVUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H57N7O4Si/c1-27(2)53(28(3)4,29(5)6)23-18-31-24-36(48-35(26-51-40(48)50)30-12-10-11-13-30)44-37-34(31)25-42-38(45-37)43-32-14-16-33(17-15-32)46-19-21-47(22-20-46)39(49)52-41(7,8)9/h14-17,24-25,27-30,35H,10-13,19-22,26H2,1-9H3,(H,42,43,44,45).
What are the key properties of tert-butyl 4-[4-[[7-(4-cyclopentyl-2-oxo-1,3-oxazolidin-3-yl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[[7-(4-cyclopentyl-2-oxo-1,3-oxazolidin-3-yl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 740.04 g/mol, XLogP of 8.91, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[7-(4-cyclopentyl-2-oxo-1,3-oxazolidin-3-yl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 171546345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).