[4-[6-[[1-[[2-chloro-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 N-(pyrimidin-4-ylmethyl)carbamate

C35H34ClN9O5 — CID 175566796

IUPAC[4-[6-[[1-[[2-chloro-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 N-(pyrimidin-4-ylmethyl)carbamate
SMILESCn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5cnco5)cc4Cl)CC3)cnc2c1-c1ccc(COC(=O)NCc2ccncn2)cc1
InChIInChI=1S/C35H34ClN9O5/c1-43-32(24-4-2-23(3-5-24)18-49-34(47)39-15-27-8-11-37-20-40-27)30-31(42-43)33(46)45(21-41-30)19-35(48)9-12-44(13-10-35)17-26-7-6-25(14-28(26)36)29-16-38-22-50-29/h2-8,11,14,16,20-22,48H,9-10,12-13,15,17-19H2,1H3,(H,39,47)
InChIKeyBNOALKCFNSRPJQ-UHFFFAOYSA-N
MW696.17 g/mol
LogP4.35
Rot. Bonds10

About [4-[6-[[1-[[2-chloro-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 N-(pyrimidin-4-ylmethyl)carbamate

[4-[6-[[1-[[2-chloro-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 N-(pyrimidin-4-ylmethyl)carbamate (PubChem CID 175566796) has the molecular formula C35H34ClN9O5 and a molecular weight of 696.17 g/mol. Its IUPAC name is [4-[6-[[1-[[2-chloro-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 N-(pyrimidin-4-ylmethyl)carbamate.

Molecular Properties

Compound Name[4-[6-[[1-[[2-chloro-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 N-(pyrimidin-4-ylmethyl)carbamate
PubChem CID175566796
Molecular FormulaC35H34ClN9O5
Molecular Weight696.17 g/mol
Exact Mass695.24
IUPAC Name[4-[6-[[1-[[2-chloro-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 N-(pyrimidin-4-ylmethyl)carbamate
SMILESCn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5cnco5)cc4Cl)CC3)cnc2c1-c1ccc(COC(=O)NCc2ccncn2)cc1
InChIInChI=1S/C35H34ClN9O5/c1-43-32(24-4-2-23(3-5-24)18-49-34(47)39-15-27-8-11-37-20-40-27)30-31(42-43)33(46)45(21-41-30)19-35(48)9-12-44(13-10-35)17-26-7-6-25(14-28(26)36)29-16-38-22-50-29/h2-8,11,14,16,20-22,48H,9-10,12-13,15,17-19H2,1H3,(H,39,47)
InChIKeyBNOALKCFNSRPJQ-UHFFFAOYSA-N
XLogP4.35
TPSA166.32 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.17
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze [4-[6-[[1-[[2-chloro-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 N-(pyrimidin-4-ylmethyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[6-[[1-[[2-chloro-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 N-(pyrimidin-4-ylmethyl)carbamate?
The IUPAC name of [4-[6-[[1-[[2-chloro-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 N-(pyrimidin-4-ylmethyl)carbamate (CID 175566796) is [4-[6-[[1-[[2-chloro-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 N-(pyrimidin-4-ylmethyl)carbamate.
What is the SMILES notation for [4-[6-[[1-[[2-chloro-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 N-(pyrimidin-4-ylmethyl)carbamate?
The canonical SMILES for [4-[6-[[1-[[2-chloro-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 N-(pyrimidin-4-ylmethyl)carbamate is Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5cnco5)cc4Cl)CC3)cnc2c1-c1ccc(COC(=O)NCc2ccncn2)cc1.
What is the InChIKey of [4-[6-[[1-[[2-chloro-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 N-(pyrimidin-4-ylmethyl)carbamate?
The InChIKey is BNOALKCFNSRPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34ClN9O5/c1-43-32(24-4-2-23(3-5-24)18-49-34(47)39-15-27-8-11-37-20-40-27)30-31(42-43)33(46)45(21-41-30)19-35(48)9-12-44(13-10-35)17-26-7-6-25(14-28(26)36)29-16-38-22-50-29/h2-8,11,14,16,20-22,48H,9-10,12-13,15,17-19H2,1H3,(H,39,47).
What are the key properties of [4-[6-[[1-[[2-chloro-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 N-(pyrimidin-4-ylmethyl)carbamate?
[4-[6-[[1-[[2-chloro-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 N-(pyrimidin-4-ylmethyl)carbamate has a molecular weight of 696.17 g/mol, XLogP of 4.35, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[[1-[[2-chloro-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 N-(pyrimidin-4-ylmethyl)carbamate is sourced from PubChem (CID 175566796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).