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

C35H39FN6O5 — CID 166664557

About tert-butyl N-[[4-[6-[[1-[[2-fluoro-4-(furan-3-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-(furan-3-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate (PubChem CID 166664557) has the molecular formula C35H39FN6O5 and a molecular weight of 642.73 g/mol. Its IUPAC name is tert-butyl N-[[4-[6-[[1-[[2-fluoro-4-(furan-3-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[6-[[1-[[2-fluoro-4-(furan-3-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate
• PubChem CID: 166664557
• Molecular Formula: C35H39FN6O5
• Molecular Weight: 642.73 g/mol
• Exact Mass: 642.30
• IUPAC Name: tert-butyl N-[[4-[6-[[1-[[2-fluoro-4-(furan-3-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate
• SMILES: Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5ccoc5)cc4F)CC3)cnc2c1-c1ccc(CNC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C35H39FN6O5/c1-34(2,3)47-33(44)37-18-23-5-7-24(8-6-23)31-29-30(39-40(31)4)32(43)42(22-38-29)21-35(45)12-14-41(15-13-35)19-26-10-9-25(17-28(26)36)27-11-16-46-20-27/h5-11,16-17,20,22,45H,12-15,18-19,21H2,1-4H3,(H,37,44)
• InChIKey: WZVOCNGKIGQXQB-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 127.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.73
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[6-[[1-[[2-fluoro-4-(furan-3-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-(furan-3-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate (CID 166664557) is tert-butyl N-[[4-[6-[[1-[[2-fluoro-4-(furan-3-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-(furan-3-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-(furan-3-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(-c5ccoc5)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-(furan-3-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate?

The InChIKey is WZVOCNGKIGQXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN6O5/c1-34(2,3)47-33(44)37-18-23-5-7-24(8-6-23)31-29-30(39-40(31)4)32(43)42(22-38-29)21-35(45)12-14-41(15-13-35)19-26-10-9-25(17-28(26)36)27-11-16-46-20-27/h5-11,16-17,20,22,45H,12-15,18-19,21H2,1-4H3,(H,37,44).

What are the key properties of tert-butyl N-[[4-[6-[[1-[[2-fluoro-4-(furan-3-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-(furan-3-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 642.73 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[6-[[1-[[2-fluoro-4-(furan-3-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 166664557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).