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

C29H30ClN7O3 — CID 166664089

About 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(1,3-oxazol-5-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-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 166664089) has the molecular formula C29H30ClN7O3 and a molecular weight of 560.06 g/mol. Its IUPAC name is 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(1,3-oxazol-5-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-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
• PubChem CID: 166664089
• Molecular Formula: C29H30ClN7O3
• Molecular Weight: 560.06 g/mol
• Exact Mass: 559.21
• IUPAC Name: 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
• SMILES: Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5cnco5)cc4Cl)CC3)cnc2c1-c1ccc(CN)cc1
• InChI: InChI=1S/C29H30ClN7O3/c1-35-27(20-4-2-19(13-31)3-5-20)25-26(34-35)28(38)37(17-33-25)16-29(39)8-10-36(11-9-29)15-22-7-6-21(12-23(22)30)24-14-32-18-40-24/h2-7,12,14,17-18,39H,8-11,13,15-16,31H2,1H3
• InChIKey: PJYFQJQVMDSDST-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 128.23 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	560.06
LogP ≤ 5	3.59
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-(1,3-oxazol-5-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-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one (CID 166664089) is 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(1,3-oxazol-5-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-(1,3-oxazol-5-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-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one is Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5cnco5)cc4Cl)CC3)cnc2c1-c1ccc(CN)cc1.

What is the InChIKey of 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?

The InChIKey is PJYFQJQVMDSDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN7O3/c1-35-27(20-4-2-19(13-31)3-5-20)25-26(34-35)28(38)37(17-33-25)16-29(39)8-10-36(11-9-29)15-22-7-6-21(12-23(22)30)24-14-32-18-40-24/h2-7,12,14,17-18,39H,8-11,13,15-16,31H2,1H3.

What are the key properties of 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(1,3-oxazol-5-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-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 560.06 g/mol, XLogP of 3.59, 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-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 166664089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).