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

C28H30Cl2N6O4 — CID 166664134

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

methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-3,5-dichlorobenzoate (PubChem CID 166664134) has the molecular formula C28H30Cl2N6O4 and a molecular weight of 585.49 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]-3,5-dichlorobenzoate.

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]-3,5-dichlorobenzoate
• PubChem CID: 166664134
• Molecular Formula: C28H30Cl2N6O4
• Molecular Weight: 585.49 g/mol
• Exact Mass: 584.17
• 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]-3,5-dichlorobenzoate
• SMILES: COC(=O)c1cc(Cl)c(CN2CCC(O)(Cn3cnc4c(-c5ccc(CN)cc5)n(C)nc4c3=O)CC2)c(Cl)c1
• InChI: InChI=1S/C28H30Cl2N6O4/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
• InChIKey: ATASROHHGCDEGQ-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 128.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.49
LogP ≤ 5	3.38
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]-3,5-dichlorobenzoate?

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]-3,5-dichlorobenzoate (CID 166664134) is methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-3,5-dichlorobenzoate.

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]-3,5-dichlorobenzoate?

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]-3,5-dichlorobenzoate is COC(=O)c1cc(Cl)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]-3,5-dichlorobenzoate?

The InChIKey is ATASROHHGCDEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N6O4/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]-3,5-dichlorobenzoate?

methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-3,5-dichlorobenzoate has a molecular weight of 585.49 g/mol, XLogP of 3.38, 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]-3,5-dichlorobenzoate is sourced from PubChem (CID 166664134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).