3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one

C30H33ClN8O2 — CID 166664082

About 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one

3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 166664082) has the molecular formula C30H33ClN8O2 and a molecular weight of 573.10 g/mol. Its IUPAC name is 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
• PubChem CID: 166664082
• Molecular Formula: C30H33ClN8O2
• Molecular Weight: 573.10 g/mol
• Exact Mass: 572.24
• IUPAC Name: 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
• SMILES: Cn1cc(-c2ccc(CN3CCC(O)(Cn4cnc5c(-c6ccc(CN)cc6)n(C)nc5c4=O)CC3)c(Cl)c2)cn1
• InChI: InChI=1S/C30H33ClN8O2/c1-36-16-24(15-34-36)22-7-8-23(25(31)13-22)17-38-11-9-30(41,10-12-38)18-39-19-33-26-27(29(39)40)35-37(2)28(26)21-5-3-20(14-32)4-6-21/h3-8,13,15-16,19,41H,9-12,14,17-18,32H2,1-2H3
• InChIKey: HGDSVQYHGGDTHF-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 120.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.10
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?

The IUPAC name of 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one (CID 166664082) is 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one.

What is the SMILES notation for 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?

The canonical SMILES for 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one is Cn1cc(-c2ccc(CN3CCC(O)(Cn4cnc5c(-c6ccc(CN)cc6)n(C)nc5c4=O)CC3)c(Cl)c2)cn1.

What is the InChIKey of 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?

The InChIKey is HGDSVQYHGGDTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN8O2/c1-36-16-24(15-34-36)22-7-8-23(25(31)13-22)17-38-11-9-30(41,10-12-38)18-39-19-33-26-27(29(39)40)35-37(2)28(26)21-5-3-20(14-32)4-6-21/h3-8,13,15-16,19,41H,9-12,14,17-18,32H2,1-2H3.

What are the key properties of 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?

3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 573.10 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 166664082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).