tert-butyl N-[1-[7-but-2-ynyl-1-[(2-cyano-4,5-difluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate

C28H31F2N7O4 — CID 166972721

IUPACtert-butyl N-[1-[7-but-2-ynyl-1-[(2-cyano-4,5-difluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
SMILESCC#CCn1c(N2CCCC(NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(Cc1cc(F)c(F)cc1C#N)c(=O)n2C
InChIInChI=1S/C28H31F2N7O4/c1-6-7-11-36-22-23(33-25(36)35-10-8-9-19(16-35)32-26(39)41-28(2,3)4)34(5)27(40)37(24(22)38)15-18-13-21(30)20(29)12-17(18)14-31/h12-13,19H,8-11,15-16H2,1-5H3,(H,32,39)
InChIKeyIKBGYXYSGMSEPL-UHFFFAOYSA-N
MW567.60 g/mol
LogP2.61
Rot. Bonds5

About tert-butyl N-[1-[7-but-2-ynyl-1-[(2-cyano-4,5-difluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate

tert-butyl N-[1-[7-but-2-ynyl-1-[(2-cyano-4,5-difluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate (PubChem CID 166972721) has the molecular formula C28H31F2N7O4 and a molecular weight of 567.60 g/mol. Its IUPAC name is tert-butyl N-[1-[7-but-2-ynyl-1-[(2-cyano-4,5-difluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[7-but-2-ynyl-1-[(2-cyano-4,5-difluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
PubChem CID166972721
Molecular FormulaC28H31F2N7O4
Molecular Weight567.60 g/mol
Exact Mass567.24
IUPAC Nametert-butyl N-[1-[7-but-2-ynyl-1-[(2-cyano-4,5-difluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
SMILESCC#CCn1c(N2CCCC(NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(Cc1cc(F)c(F)cc1C#N)c(=O)n2C
InChIInChI=1S/C28H31F2N7O4/c1-6-7-11-36-22-23(33-25(36)35-10-8-9-19(16-35)32-26(39)41-28(2,3)4)34(5)27(40)37(24(22)38)15-18-13-21(30)20(29)12-17(18)14-31/h12-13,19H,8-11,15-16H2,1-5H3,(H,32,39)
InChIKeyIKBGYXYSGMSEPL-UHFFFAOYSA-N
XLogP2.61
TPSA127.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.60
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[7-but-2-ynyl-1-[(2-cyano-4,5-difluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[7-but-2-ynyl-1-[(2-cyano-4,5-difluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[7-but-2-ynyl-1-[(2-cyano-4,5-difluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate (CID 166972721) is tert-butyl N-[1-[7-but-2-ynyl-1-[(2-cyano-4,5-difluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[7-but-2-ynyl-1-[(2-cyano-4,5-difluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[7-but-2-ynyl-1-[(2-cyano-4,5-difluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate is CC#CCn1c(N2CCCC(NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(Cc1cc(F)c(F)cc1C#N)c(=O)n2C.
What is the InChIKey of tert-butyl N-[1-[7-but-2-ynyl-1-[(2-cyano-4,5-difluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?
The InChIKey is IKBGYXYSGMSEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N7O4/c1-6-7-11-36-22-23(33-25(36)35-10-8-9-19(16-35)32-26(39)41-28(2,3)4)34(5)27(40)37(24(22)38)15-18-13-21(30)20(29)12-17(18)14-31/h12-13,19H,8-11,15-16H2,1-5H3,(H,32,39).
What are the key properties of tert-butyl N-[1-[7-but-2-ynyl-1-[(2-cyano-4,5-difluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?
tert-butyl N-[1-[7-but-2-ynyl-1-[(2-cyano-4,5-difluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate has a molecular weight of 567.60 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[7-but-2-ynyl-1-[(2-cyano-4,5-difluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 166972721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).