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

C34H38FN7O5 — CID 166664127

IUPACtert-butyl N-[[4-[6-[[1-[[2-fluoro-4-(1,3-oxazol-2-yl)phenyl]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(-c5ncco5)cc4F)CC3)cnc2c1-c1ccc(CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C34H38FN7O5/c1-33(2,3)47-32(44)37-18-22-5-7-23(8-6-22)29-27-28(39-40(29)4)31(43)42(21-38-27)20-34(45)11-14-41(15-12-34)19-25-10-9-24(17-26(25)35)30-36-13-16-46-30/h5-10,13,16-17,21,45H,11-12,14-15,18-20H2,1-4H3,(H,37,44)
InChIKeyJABUYVINCMRUHW-UHFFFAOYSA-N
MW643.72 g/mol
LogP4.64
Rot. Bonds8

About tert-butyl N-[[4-[6-[[1-[[2-fluoro-4-(1,3-oxazol-2-yl)phenyl]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-[[2-fluoro-4-(1,3-oxazol-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate (PubChem CID 166664127) has the molecular formula C34H38FN7O5 and a molecular weight of 643.72 g/mol. Its IUPAC name is tert-butyl N-[[4-[6-[[1-[[2-fluoro-4-(1,3-oxazol-2-yl)phenyl]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-[[2-fluoro-4-(1,3-oxazol-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate
PubChem CID166664127
Molecular FormulaC34H38FN7O5
Molecular Weight643.72 g/mol
Exact Mass643.29
IUPAC Nametert-butyl N-[[4-[6-[[1-[[2-fluoro-4-(1,3-oxazol-2-yl)phenyl]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(-c5ncco5)cc4F)CC3)cnc2c1-c1ccc(CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C34H38FN7O5/c1-33(2,3)47-32(44)37-18-22-5-7-23(8-6-22)29-27-28(39-40(29)4)31(43)42(21-38-27)20-34(45)11-14-41(15-12-34)19-25-10-9-24(17-26(25)35)30-36-13-16-46-30/h5-10,13,16-17,21,45H,11-12,14-15,18-20H2,1-4H3,(H,37,44)
InChIKeyJABUYVINCMRUHW-UHFFFAOYSA-N
XLogP4.64
TPSA140.54 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.72
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[[4-[6-[[1-[[2-fluoro-4-(1,3-oxazol-2-yl)phenyl]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-[[2-fluoro-4-(1,3-oxazol-2-yl)phenyl]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-[[2-fluoro-4-(1,3-oxazol-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate (CID 166664127) is tert-butyl N-[[4-[6-[[1-[[2-fluoro-4-(1,3-oxazol-2-yl)phenyl]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-[[2-fluoro-4-(1,3-oxazol-2-yl)phenyl]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-[[2-fluoro-4-(1,3-oxazol-2-yl)phenyl]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(-c5ncco5)cc4F)CC3)cnc2c1-c1ccc(CNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[[4-[6-[[1-[[2-fluoro-4-(1,3-oxazol-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate?
The InChIKey is JABUYVINCMRUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FN7O5/c1-33(2,3)47-32(44)37-18-22-5-7-23(8-6-22)29-27-28(39-40(29)4)31(43)42(21-38-27)20-34(45)11-14-41(15-12-34)19-25-10-9-24(17-26(25)35)30-36-13-16-46-30/h5-10,13,16-17,21,45H,11-12,14-15,18-20H2,1-4H3,(H,37,44).
What are the key properties of tert-butyl N-[[4-[6-[[1-[[2-fluoro-4-(1,3-oxazol-2-yl)phenyl]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-[[2-fluoro-4-(1,3-oxazol-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate has a molecular weight of 643.72 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[6-[[1-[[2-fluoro-4-(1,3-oxazol-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 166664127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).