tert-butyl N-[[4-[6-[[1-[[2-fluoro-4-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate

C34H38FN7O5 — CID 166664111

IUPACtert-butyl N-[[4-[6-[[1-[[2-fluoro-4-(1,3-oxazol-5-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(-c5cnco5)cc4F)CC3)cnc2c1-c1ccc(CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C34H38FN7O5/c1-33(2,3)47-32(44)37-16-22-5-7-23(8-6-22)30-28-29(39-40(30)4)31(43)42(20-38-28)19-34(45)11-13-41(14-12-34)18-25-10-9-24(15-26(25)35)27-17-36-21-46-27/h5-10,15,17,20-21,45H,11-14,16,18-19H2,1-4H3,(H,37,44)
InChIKeyUQSFMGZLHMMQKY-UHFFFAOYSA-N
MW643.72 g/mol
LogP4.64
Rot. Bonds8

About tert-butyl N-[[4-[6-[[1-[[2-fluoro-4-(1,3-oxazol-5-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-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate (PubChem CID 166664111) 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-5-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-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate
PubChem CID166664111
Molecular FormulaC34H38FN7O5
Molecular Weight643.72 g/mol
Exact Mass643.29
IUPAC Nametert-butyl N-[[4-[6-[[1-[[2-fluoro-4-(1,3-oxazol-5-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(-c5cnco5)cc4F)CC3)cnc2c1-c1ccc(CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C34H38FN7O5/c1-33(2,3)47-32(44)37-16-22-5-7-23(8-6-22)30-28-29(39-40(30)4)31(43)42(20-38-28)19-34(45)11-13-41(14-12-34)18-25-10-9-24(15-26(25)35)27-17-36-21-46-27/h5-10,15,17,20-21,45H,11-14,16,18-19H2,1-4H3,(H,37,44)
InChIKeyUQSFMGZLHMMQKY-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-5-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-5-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-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate (CID 166664111) is tert-butyl N-[[4-[6-[[1-[[2-fluoro-4-(1,3-oxazol-5-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-5-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-5-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(-c5cnco5)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-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate?
The InChIKey is UQSFMGZLHMMQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FN7O5/c1-33(2,3)47-32(44)37-16-22-5-7-23(8-6-22)30-28-29(39-40(30)4)31(43)42(20-38-28)19-34(45)11-13-41(14-12-34)18-25-10-9-24(15-26(25)35)27-17-36-21-46-27/h5-10,15,17,20-21,45H,11-14,16,18-19H2,1-4H3,(H,37,44).
What are the key properties of tert-butyl N-[[4-[6-[[1-[[2-fluoro-4-(1,3-oxazol-5-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-5-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-5-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 166664111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).