tert-butyl N-[[4-[6-[[1-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-fluorophenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate

C35H44FN7O6S — CID 166664485

IUPACtert-butyl N-[[4-[6-[[1-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-fluorophenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate
SMILESCn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(N5CCS(=O)(=O)CC5)cc4F)CC3)cnc2c1-c1ccc(CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C35H44FN7O6S/c1-34(2,3)49-33(45)37-20-24-5-7-25(8-6-24)31-29-30(39-40(31)4)32(44)43(23-38-29)22-35(46)11-13-41(14-12-35)21-26-9-10-27(19-28(26)36)42-15-17-50(47,48)18-16-42/h5-10,19,23,46H,11-18,20-22H2,1-4H3,(H,37,45)
InChIKeyJPWNONLIAVIAIB-UHFFFAOYSA-N
MW709.85 g/mol
LogP3.22
Rot. Bonds8

About tert-butyl N-[[4-[6-[[1-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-fluorophenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate

tert-butyl N-[[4-[6-[[1-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-fluorophenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate (PubChem CID 166664485) has the molecular formula C35H44FN7O6S and a molecular weight of 709.85 g/mol. Its IUPAC name is tert-butyl N-[[4-[6-[[1-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-fluorophenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[6-[[1-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-fluorophenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate
PubChem CID166664485
Molecular FormulaC35H44FN7O6S
Molecular Weight709.85 g/mol
Exact Mass709.31
IUPAC Nametert-butyl N-[[4-[6-[[1-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-fluorophenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate
SMILESCn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(N5CCS(=O)(=O)CC5)cc4F)CC3)cnc2c1-c1ccc(CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C35H44FN7O6S/c1-34(2,3)49-33(45)37-20-24-5-7-25(8-6-24)31-29-30(39-40(31)4)32(44)43(23-38-29)22-35(46)11-13-41(14-12-35)21-26-9-10-27(19-28(26)36)42-15-17-50(47,48)18-16-42/h5-10,19,23,46H,11-18,20-22H2,1-4H3,(H,37,45)
InChIKeyJPWNONLIAVIAIB-UHFFFAOYSA-N
XLogP3.22
TPSA151.89 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.85
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze tert-butyl N-[[4-[6-[[1-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-fluorophenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[6-[[1-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-fluorophenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[6-[[1-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-fluorophenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate (CID 166664485) is tert-butyl N-[[4-[6-[[1-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-fluorophenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[6-[[1-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-fluorophenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[6-[[1-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-fluorophenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate is Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(N5CCS(=O)(=O)CC5)cc4F)CC3)cnc2c1-c1ccc(CNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[[4-[6-[[1-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-fluorophenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate?
The InChIKey is JPWNONLIAVIAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44FN7O6S/c1-34(2,3)49-33(45)37-20-24-5-7-25(8-6-24)31-29-30(39-40(31)4)32(44)43(23-38-29)22-35(46)11-13-41(14-12-35)21-26-9-10-27(19-28(26)36)42-15-17-50(47,48)18-16-42/h5-10,19,23,46H,11-18,20-22H2,1-4H3,(H,37,45).
What are the key properties of tert-butyl N-[[4-[6-[[1-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-fluorophenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate?
tert-butyl N-[[4-[6-[[1-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-fluorophenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate has a molecular weight of 709.85 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[6-[[1-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-fluorophenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 166664485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).