tert-butyl N-[3-[4-[2-[8-(2-cyano-4,5-dihydroxyphenyl)sulfanyl-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate

C27H31F3N8O5S — CID 136629400

IUPACtert-butyl N-[3-[4-[2-[8-(2-cyano-4,5-dihydroxyphenyl)sulfanyl-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate
SMILES[H]/N=c1\ncn(CCC2CCN(C(=O)C(NC(=O)OC(C)(C)C)C(F)(F)F)CC2)c2nc(Sc3cc(O)c(O)cc3C#N)[nH]c12
InChIInChI=1S/C27H31F3N8O5S/c1-26(2,3)43-25(42)35-20(27(28,29)30)23(41)37-7-4-14(5-8-37)6-9-38-13-33-21(32)19-22(38)36-24(34-19)44-18-11-17(40)16(39)10-15(18)12-31/h10-11,13-14,20,32,39-40H,4-9H2,1-3H3,(H,34,36)(H,35,42)/b32-21-
InChIKeyVLEDQDZIVGPZLG-QXPFVDMISA-N
MW636.66 g/mol
LogP3.76
Rot. Bonds7

About tert-butyl N-[3-[4-[2-[8-(2-cyano-4,5-dihydroxyphenyl)sulfanyl-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate

tert-butyl N-[3-[4-[2-[8-(2-cyano-4,5-dihydroxyphenyl)sulfanyl-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate (PubChem CID 136629400) has the molecular formula C27H31F3N8O5S and a molecular weight of 636.66 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[2-[8-(2-cyano-4,5-dihydroxyphenyl)sulfanyl-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[2-[8-(2-cyano-4,5-dihydroxyphenyl)sulfanyl-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate
PubChem CID136629400
Molecular FormulaC27H31F3N8O5S
Molecular Weight636.66 g/mol
Exact Mass636.21
IUPAC Nametert-butyl N-[3-[4-[2-[8-(2-cyano-4,5-dihydroxyphenyl)sulfanyl-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate
SMILES[H]/N=c1\ncn(CCC2CCN(C(=O)C(NC(=O)OC(C)(C)C)C(F)(F)F)CC2)c2nc(Sc3cc(O)c(O)cc3C#N)[nH]c12
InChIInChI=1S/C27H31F3N8O5S/c1-26(2,3)43-25(42)35-20(27(28,29)30)23(41)37-7-4-14(5-8-37)6-9-38-13-33-21(32)19-22(38)36-24(34-19)44-18-11-17(40)16(39)10-15(18)12-31/h10-11,13-14,20,32,39-40H,4-9H2,1-3H3,(H,34,36)(H,35,42)/b32-21-
InChIKeyVLEDQDZIVGPZLG-QXPFVDMISA-N
XLogP3.76
TPSA193.24 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.66
LogP ≤ 53.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-[4-[2-[8-(2-cyano-4,5-dihydroxyphenyl)sulfanyl-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

CID 136613797
CID 136613797
tert-butyl 4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]-2-propan-2-ylpiperidine-1-carboxylate
CID 136508377
2-(2-cyano-4,5-dihydroxyphenyl)sulfanyl-5-(ethenylamino)-1-[2-[1-[(2R)-2-methoxypropanoyl]piperidin-4-yl]ethyl]imidazole-4-carboximidamide
CID 136629396
3-[2-(2,4-dichlorophenyl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine
CID 135906921
tert-butyl N-[1-[4-[3-[1-[(Z)-(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]phenyl]-2-(2-iminopyrrolidin-1-yl)-2-oxoethyl]carbamate
CID 143776699
tert-butyl N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxo-3-phenylsulfanylpropan-2-yl]carbamate
CID 23540176
tert-butyl N-[1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 55560757
tert-butyl N-[1-[3-[4-(4-chlorophenyl)phenyl]-2-[[2-[4-(cyclohexylmethoxy)phenyl]-2-oxoacetyl]amino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate
CID 135175715
6-[[6-amino-3-[2-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]ethyl]-7H-purin-3-ium-8-yl]sulfanyl]-1,3-benzodioxole-5-carbonitrile
CID 91534987
tert-butyl 2-amino-2-[4-[3-(4-cyanophenoxy)-5-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidine-1-carbonyl]phenoxy]phenyl]acetate
CID 66818467
tert-butyl N-[(2R)-3,3-dimethyl-1-[4-(2-methyl-5-oxo-1H-imidazo[1,2-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 91475719
tert-butyl 4-[4-(3-cyano-4-methylsulfanylphenyl)but-3-enyl]piperidine-1-carboxylate
CID 67082466

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[2-[8-(2-cyano-4,5-dihydroxyphenyl)sulfanyl-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[2-[8-(2-cyano-4,5-dihydroxyphenyl)sulfanyl-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate (CID 136629400) is tert-butyl N-[3-[4-[2-[8-(2-cyano-4,5-dihydroxyphenyl)sulfanyl-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[2-[8-(2-cyano-4,5-dihydroxyphenyl)sulfanyl-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[2-[8-(2-cyano-4,5-dihydroxyphenyl)sulfanyl-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate is [H]/N=c1\ncn(CCC2CCN(C(=O)C(NC(=O)OC(C)(C)C)C(F)(F)F)CC2)c2nc(Sc3cc(O)c(O)cc3C#N)[nH]c12.
What is the InChIKey of tert-butyl N-[3-[4-[2-[8-(2-cyano-4,5-dihydroxyphenyl)sulfanyl-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate?
The InChIKey is VLEDQDZIVGPZLG-QXPFVDMISA-N. The full InChI is InChI=1S/C27H31F3N8O5S/c1-26(2,3)43-25(42)35-20(27(28,29)30)23(41)37-7-4-14(5-8-37)6-9-38-13-33-21(32)19-22(38)36-24(34-19)44-18-11-17(40)16(39)10-15(18)12-31/h10-11,13-14,20,32,39-40H,4-9H2,1-3H3,(H,34,36)(H,35,42)/b32-21-.
What are the key properties of tert-butyl N-[3-[4-[2-[8-(2-cyano-4,5-dihydroxyphenyl)sulfanyl-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate?
tert-butyl N-[3-[4-[2-[8-(2-cyano-4,5-dihydroxyphenyl)sulfanyl-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate has a molecular weight of 636.66 g/mol, XLogP of 3.76, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[2-[8-(2-cyano-4,5-dihydroxyphenyl)sulfanyl-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate is sourced from PubChem (CID 136629400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).