methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-3-chloro-5-fluorobenzoate

C28H30ClFN6O4 — CID 166652920

IUPACmethyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-3-chloro-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)c(CN2CCC(O)(Cn3cnc4c(-c5ccc(CN)cc5)n(C)nc4c3=O)CC2)c(Cl)c1
InChIInChI=1S/C28H30ClFN6O4/c1-34-25(18-5-3-17(13-31)4-6-18)23-24(33-34)26(37)36(16-32-23)15-28(39)7-9-35(10-8-28)14-20-21(29)11-19(12-22(20)30)27(38)40-2/h3-6,11-12,16,39H,7-10,13-15,31H2,1-2H3
InChIKeyOXBXWGOIEDRSGQ-UHFFFAOYSA-N
MW569.04 g/mol
LogP2.86
Rot. Bonds7

About methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-3-chloro-5-fluorobenzoate

methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-3-chloro-5-fluorobenzoate (PubChem CID 166652920) has the molecular formula C28H30ClFN6O4 and a molecular weight of 569.04 g/mol. Its IUPAC name is methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-3-chloro-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-3-chloro-5-fluorobenzoate
PubChem CID166652920
Molecular FormulaC28H30ClFN6O4
Molecular Weight569.04 g/mol
Exact Mass568.20
IUPAC Namemethyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-3-chloro-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)c(CN2CCC(O)(Cn3cnc4c(-c5ccc(CN)cc5)n(C)nc4c3=O)CC2)c(Cl)c1
InChIInChI=1S/C28H30ClFN6O4/c1-34-25(18-5-3-17(13-31)4-6-18)23-24(33-34)26(37)36(16-32-23)15-28(39)7-9-35(10-8-28)14-20-21(29)11-19(12-22(20)30)27(38)40-2/h3-6,11-12,16,39H,7-10,13-15,31H2,1-2H3
InChIKeyOXBXWGOIEDRSGQ-UHFFFAOYSA-N
XLogP2.86
TPSA128.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.04
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-3-chloro-5-fluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-3-chloro-5-fluorobenzoate?
The IUPAC name of methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-3-chloro-5-fluorobenzoate (CID 166652920) is methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-3-chloro-5-fluorobenzoate.
What is the SMILES notation for methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-3-chloro-5-fluorobenzoate?
The canonical SMILES for methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-3-chloro-5-fluorobenzoate is COC(=O)c1cc(F)c(CN2CCC(O)(Cn3cnc4c(-c5ccc(CN)cc5)n(C)nc4c3=O)CC2)c(Cl)c1.
What is the InChIKey of methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-3-chloro-5-fluorobenzoate?
The InChIKey is OXBXWGOIEDRSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN6O4/c1-34-25(18-5-3-17(13-31)4-6-18)23-24(33-34)26(37)36(16-32-23)15-28(39)7-9-35(10-8-28)14-20-21(29)11-19(12-22(20)30)27(38)40-2/h3-6,11-12,16,39H,7-10,13-15,31H2,1-2H3.
What are the key properties of methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-3-chloro-5-fluorobenzoate?
methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-3-chloro-5-fluorobenzoate has a molecular weight of 569.04 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-3-chloro-5-fluorobenzoate is sourced from PubChem (CID 166652920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).