6-[[1-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-3-[4-(methylaminomethyl)phenyl]pyrazolo[4,3-d]pyrimidin-7-one

C31H33ClN6O3 — CID 166664192

About 6-[[1-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-3-[4-(methylaminomethyl)phenyl]pyrazolo[4,3-d]pyrimidin-7-one

6-[[1-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-3-[4-(methylaminomethyl)phenyl]pyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 166664192) has the molecular formula C31H33ClN6O3 and a molecular weight of 573.10 g/mol. Its IUPAC name is 6-[[1-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-3-[4-(methylaminomethyl)phenyl]pyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[[1-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-3-[4-(methylaminomethyl)phenyl]pyrazolo[4,3-d]pyrimidin-7-one
• PubChem CID: 166664192
• Molecular Formula: C31H33ClN6O3
• Molecular Weight: 573.10 g/mol
• Exact Mass: 572.23
• IUPAC Name: 6-[[1-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-3-[4-(methylaminomethyl)phenyl]pyrazolo[4,3-d]pyrimidin-7-one
• SMILES: CNCc1ccc(-c2c3ncn(CC4(O)CCN(Cc5ccc(-c6ccco6)cc5Cl)CC4)c(=O)c3nn2C)cc1
• InChI: InChI=1S/C31H33ClN6O3/c1-33-17-21-5-7-22(8-6-21)29-27-28(35-36(29)2)30(39)38(20-34-27)19-31(40)11-13-37(14-12-31)18-24-10-9-23(16-25(24)32)26-4-3-15-41-26/h3-10,15-16,20,33,40H,11-14,17-19H2,1-2H3
• InChIKey: AAQFWJNUJKNYBM-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 101.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.10
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 6-[[1-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-3-[4-(methylaminomethyl)phenyl]pyrazolo[4,3-d]pyrimidin-7-one (CID 166664192) is 6-[[1-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-3-[4-(methylaminomethyl)phenyl]pyrazolo[4,3-d]pyrimidin-7-one.

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

The canonical SMILES for 6-[[1-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-3-[4-(methylaminomethyl)phenyl]pyrazolo[4,3-d]pyrimidin-7-one is CNCc1ccc(-c2c3ncn(CC4(O)CCN(Cc5ccc(-c6ccco6)cc5Cl)CC4)c(=O)c3nn2C)cc1.

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

The InChIKey is AAQFWJNUJKNYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN6O3/c1-33-17-21-5-7-22(8-6-21)29-27-28(35-36(29)2)30(39)38(20-34-27)19-31(40)11-13-37(14-12-31)18-24-10-9-23(16-25(24)32)26-4-3-15-41-26/h3-10,15-16,20,33,40H,11-14,17-19H2,1-2H3.

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

6-[[1-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-3-[4-(methylaminomethyl)phenyl]pyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 573.10 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[1-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-3-[4-(methylaminomethyl)phenyl]pyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 166664192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).