tert-butyl (2S)-2-(cyanomethyl)-4-[2-methylsulfanyl-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate

C40H53N5O3SSi — CID 172737410

IUPACtert-butyl (2S)-2-(cyanomethyl)-4-[2-methylsulfanyl-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCSc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C3)n1)COC(c1cccc3cccc(C#C[Si](C(C)C)(C(C)C)C(C)C)c13)C2
InChIInChI=1S/C40H53N5O3SSi/c1-26(2)50(27(3)4,28(5)6)22-18-30-14-11-13-29-15-12-16-32(36(29)30)35-23-34-33(25-47-35)37(43-38(42-34)49-10)44-20-21-45(31(24-44)17-19-41)39(46)48-40(7,8)9/h11-16,26-28,31,35H,17,20-21,23-25H2,1-10H3/t31-,35?/m0/s1
InChIKeyIQAOWHGJUJRHNS-MWGAKABSSA-N
MW712.05 g/mol
LogP9.07
Rot. Bonds7

About tert-butyl (2S)-2-(cyanomethyl)-4-[2-methylsulfanyl-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl (2S)-2-(cyanomethyl)-4-[2-methylsulfanyl-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 172737410) has the molecular formula C40H53N5O3SSi and a molecular weight of 712.05 g/mol. Its IUPAC name is tert-butyl (2S)-2-(cyanomethyl)-4-[2-methylsulfanyl-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(cyanomethyl)-4-[2-methylsulfanyl-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID172737410
Molecular FormulaC40H53N5O3SSi
Molecular Weight712.05 g/mol
Exact Mass711.36
IUPAC Nametert-butyl (2S)-2-(cyanomethyl)-4-[2-methylsulfanyl-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCSc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C3)n1)COC(c1cccc3cccc(C#C[Si](C(C)C)(C(C)C)C(C)C)c13)C2
InChIInChI=1S/C40H53N5O3SSi/c1-26(2)50(27(3)4,28(5)6)22-18-30-14-11-13-29-15-12-16-32(36(29)30)35-23-34-33(25-47-35)37(43-38(42-34)49-10)44-20-21-45(31(24-44)17-19-41)39(46)48-40(7,8)9/h11-16,26-28,31,35H,17,20-21,23-25H2,1-10H3/t31-,35?/m0/s1
InChIKeyIQAOWHGJUJRHNS-MWGAKABSSA-N
XLogP9.07
TPSA91.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.05
LogP ≤ 59.07
H-Bond Donors ≤ 50
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 (2S)-2-(cyanomethyl)-4-[2-methylsulfanyl-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

benzyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
CID 165377640
tert-butyl (2S)-2-(cyanomethyl)-4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylate
CID 169131483
(2S)-2-(cyanomethyl)-4-[2,8-difluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylic acid
CID 174057649
tert-butyl (2S)-2-(cyanomethyl)-4-[6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylate
CID 174057756
2-[(2S)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoro-2-methylpropanoyl)piperazin-2-yl]acetonitrile
CID 167112982
tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 163256381
tert-butyl (2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 139455553
tert-butyl 4-[6-(bromomethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfanylpyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 175251855
tert-butyl (2S)-2-(cyanomethyl)-4-(2-formyl-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 170542271
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
CID 167317960
tert-butyl (2S)-2-(cyanomethyl)-4-(8-methyl-2'-methylsulfanyl-6-phenylmethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl)piperazine-1-carboxylate
CID 167092744
tert-butyl 2-(cyanomethyl)-4-[7-(2,3-dihydro-1H-inden-4-yl)-6-methyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate
CID 146389653

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(cyanomethyl)-4-[2-methylsulfanyl-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(cyanomethyl)-4-[2-methylsulfanyl-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 172737410) is tert-butyl (2S)-2-(cyanomethyl)-4-[2-methylsulfanyl-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(cyanomethyl)-4-[2-methylsulfanyl-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(cyanomethyl)-4-[2-methylsulfanyl-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is CSc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C3)n1)COC(c1cccc3cccc(C#C[Si](C(C)C)(C(C)C)C(C)C)c13)C2.
What is the InChIKey of tert-butyl (2S)-2-(cyanomethyl)-4-[2-methylsulfanyl-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is IQAOWHGJUJRHNS-MWGAKABSSA-N. The full InChI is InChI=1S/C40H53N5O3SSi/c1-26(2)50(27(3)4,28(5)6)22-18-30-14-11-13-29-15-12-16-32(36(29)30)35-23-34-33(25-47-35)37(43-38(42-34)49-10)44-20-21-45(31(24-44)17-19-41)39(46)48-40(7,8)9/h11-16,26-28,31,35H,17,20-21,23-25H2,1-10H3/t31-,35?/m0/s1.
What are the key properties of tert-butyl (2S)-2-(cyanomethyl)-4-[2-methylsulfanyl-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl (2S)-2-(cyanomethyl)-4-[2-methylsulfanyl-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 712.05 g/mol, XLogP of 9.07, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(cyanomethyl)-4-[2-methylsulfanyl-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 172737410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).