1-(2,6-dichlorophenyl)-6-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride

C27H30Cl3N5O3 — CID 162325014

About 1-(2,6-dichlorophenyl)-6-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride

1-(2,6-dichlorophenyl)-6-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride (PubChem CID 162325014) has the molecular formula C27H30Cl3N5O3 and a molecular weight of 578.93 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-6-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride.

Molecular Properties

• Compound Name: 1-(2,6-dichlorophenyl)-6-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride
• PubChem CID: 162325014
• Molecular Formula: C27H30Cl3N5O3
• Molecular Weight: 578.93 g/mol
• Exact Mass: 577.14
• IUPAC Name: 1-(2,6-dichlorophenyl)-6-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride
• SMILES: CC(C)c1nn(-c2c(Cl)cccc2Cl)c2nc(Cc3ccc(OCCN4CCOCC4)cc3)[nH]c(=O)c12.Cl
• InChI: InChI=1S/C27H29Cl2N5O3.ClH/c1-17(2)24-23-26(34(32-24)25-20(28)4-3-5-21(25)29)30-22(31-27(23)35)16-18-6-8-19(9-7-18)37-15-12-33-10-13-36-14-11-33;/h3-9,17H,10-16H2,1-2H3,(H,30,31,35);1H
• InChIKey: QDPXCKQSRYLSEP-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 85.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.93
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-6-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride?

The IUPAC name of 1-(2,6-dichlorophenyl)-6-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride (CID 162325014) is 1-(2,6-dichlorophenyl)-6-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride.

What is the SMILES notation for 1-(2,6-dichlorophenyl)-6-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride?

The canonical SMILES for 1-(2,6-dichlorophenyl)-6-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride is CC(C)c1nn(-c2c(Cl)cccc2Cl)c2nc(Cc3ccc(OCCN4CCOCC4)cc3)[nH]c(=O)c12.Cl.

What is the InChIKey of 1-(2,6-dichlorophenyl)-6-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride?

The InChIKey is QDPXCKQSRYLSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N5O3.ClH/c1-17(2)24-23-26(34(32-24)25-20(28)4-3-5-21(25)29)30-22(31-27(23)35)16-18-6-8-19(9-7-18)37-15-12-33-10-13-36-14-11-33;/h3-9,17H,10-16H2,1-2H3,(H,30,31,35);1H.

What are the key properties of 1-(2,6-dichlorophenyl)-6-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride?

1-(2,6-dichlorophenyl)-6-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride has a molecular weight of 578.93 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,6-dichlorophenyl)-6-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride is sourced from PubChem (CID 162325014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).