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

C35H39FN6O5 — CID 166664558

IUPACtert-butyl N-[[4-[6-[[1-[[2-fluoro-4-(furan-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(-c5ccco5)cc4F)CC3)cnc2c1-c1ccc(CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C35H39FN6O5/c1-34(2,3)47-33(44)37-19-23-7-9-24(10-8-23)31-29-30(39-40(31)4)32(43)42(22-38-29)21-35(45)13-15-41(16-14-35)20-26-12-11-25(18-27(26)36)28-6-5-17-46-28/h5-12,17-18,22,45H,13-16,19-21H2,1-4H3,(H,37,44)
InChIKeyNJMGWJRSOUAKAC-UHFFFAOYSA-N
MW642.73 g/mol
LogP5.25
Rot. Bonds8

About tert-butyl N-[[4-[6-[[1-[[2-fluoro-4-(furan-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-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate (PubChem CID 166664558) 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-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-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate
PubChem CID166664558
Molecular FormulaC35H39FN6O5
Molecular Weight642.73 g/mol
Exact Mass642.30
IUPAC Nametert-butyl N-[[4-[6-[[1-[[2-fluoro-4-(furan-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(-c5ccco5)cc4F)CC3)cnc2c1-c1ccc(CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C35H39FN6O5/c1-34(2,3)47-33(44)37-19-23-7-9-24(10-8-23)31-29-30(39-40(31)4)32(43)42(22-38-29)21-35(45)13-15-41(16-14-35)20-26-12-11-25(18-27(26)36)28-6-5-17-46-28/h5-12,17-18,22,45H,13-16,19-21H2,1-4H3,(H,37,44)
InChIKeyNJMGWJRSOUAKAC-UHFFFAOYSA-N
XLogP5.25
TPSA127.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.73
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[[4-[6-[[1-[[2-fluoro-4-(furan-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-(furan-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-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate (CID 166664558) is tert-butyl N-[[4-[6-[[1-[[2-fluoro-4-(furan-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-(furan-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-(furan-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(-c5ccco5)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-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 NJMGWJRSOUAKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN6O5/c1-34(2,3)47-33(44)37-19-23-7-9-24(10-8-23)31-29-30(39-40(31)4)32(43)42(22-38-29)21-35(45)13-15-41(16-14-35)20-26-12-11-25(18-27(26)36)28-6-5-17-46-28/h5-12,17-18,22,45H,13-16,19-21H2,1-4H3,(H,37,44).
What are the key properties of tert-butyl N-[[4-[6-[[1-[[2-fluoro-4-(furan-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-(furan-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 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-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 166664558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).