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;dihydrochloride

C28H32Cl3FN6O4 — CID 166652919

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;dihydrochloride

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;dihydrochloride (PubChem CID 166652919) has the molecular formula C28H32Cl3FN6O4 and a molecular weight of 641.96 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;dihydrochloride.

Molecular Properties

• Compound Name: 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;dihydrochloride
• PubChem CID: 166652919
• Molecular Formula: C28H32Cl3FN6O4
• Molecular Weight: 641.96 g/mol
• Exact Mass: 640.15
• IUPAC Name: 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;dihydrochloride
• SMILES: COC(=O)c1cc(F)c(CN2CCC(O)(Cn3cnc4c(-c5ccc(CN)cc5)n(C)nc4c3=O)CC2)c(Cl)c1.Cl.Cl
• InChI: InChI=1S/C28H30ClFN6O4.2ClH/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;2*1H
• InChIKey: MCNDZUNSOHCHRO-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 128.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.96
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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;dihydrochloride?

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;dihydrochloride (CID 166652919) 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;dihydrochloride.

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;dihydrochloride?

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;dihydrochloride is COC(=O)c1cc(F)c(CN2CCC(O)(Cn3cnc4c(-c5ccc(CN)cc5)n(C)nc4c3=O)CC2)c(Cl)c1.Cl.Cl.

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;dihydrochloride?

The InChIKey is MCNDZUNSOHCHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN6O4.2ClH/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;2*1H.

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;dihydrochloride?

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;dihydrochloride has a molecular weight of 641.96 g/mol, XLogP of 3.71, 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;dihydrochloride is sourced from PubChem (CID 166652919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).