[4-[1-[2-(dimethylamino)ethyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-(2-hydroxyethyl)carbamic acid

C24H31N7O4 — CID 57424433

About [4-[1-[2-(dimethylamino)ethyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-(2-hydroxyethyl)carbamic acid

[4-[1-[2-(dimethylamino)ethyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-(2-hydroxyethyl)carbamic acid (PubChem CID 57424433) has the molecular formula C24H31N7O4 and a molecular weight of 481.56 g/mol. Its IUPAC name is [4-[1-[2-(dimethylamino)ethyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-(2-hydroxyethyl)carbamic acid.

Molecular Properties

• Compound Name: [4-[1-[2-(dimethylamino)ethyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-(2-hydroxyethyl)carbamic acid
• PubChem CID: 57424433
• Molecular Formula: C24H31N7O4
• Molecular Weight: 481.56 g/mol
• Exact Mass: 481.24
• IUPAC Name: [4-[1-[2-(dimethylamino)ethyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-(2-hydroxyethyl)carbamic acid
• SMILES: CN(C)CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(N(CCO)C(=O)O)cc3)nc21
• InChI: InChI=1S/C24H31N7O4/c1-28(2)9-10-31-23-20(13-25-31)22(29-14-18-7-8-19(15-29)35-18)26-21(27-23)16-3-5-17(6-4-16)30(11-12-32)24(33)34/h3-6,13,18-19,32H,7-12,14-15H2,1-2H3,(H,33,34)
• InChIKey: SXUDXJWSDCRIQJ-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 120.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.56
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[1-[2-(dimethylamino)ethyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-(2-hydroxyethyl)carbamic acid?

The IUPAC name of [4-[1-[2-(dimethylamino)ethyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-(2-hydroxyethyl)carbamic acid (CID 57424433) is [4-[1-[2-(dimethylamino)ethyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-(2-hydroxyethyl)carbamic acid.

What is the SMILES notation for [4-[1-[2-(dimethylamino)ethyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-(2-hydroxyethyl)carbamic acid?

The canonical SMILES for [4-[1-[2-(dimethylamino)ethyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-(2-hydroxyethyl)carbamic acid is CN(C)CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(N(CCO)C(=O)O)cc3)nc21.

What is the InChIKey of [4-[1-[2-(dimethylamino)ethyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-(2-hydroxyethyl)carbamic acid?

The InChIKey is SXUDXJWSDCRIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O4/c1-28(2)9-10-31-23-20(13-25-31)22(29-14-18-7-8-19(15-29)35-18)26-21(27-23)16-3-5-17(6-4-16)30(11-12-32)24(33)34/h3-6,13,18-19,32H,7-12,14-15H2,1-2H3,(H,33,34).

What are the key properties of [4-[1-[2-(dimethylamino)ethyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-(2-hydroxyethyl)carbamic acid?

[4-[1-[2-(dimethylamino)ethyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-(2-hydroxyethyl)carbamic acid has a molecular weight of 481.56 g/mol, XLogP of 1.90, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-[2-(dimethylamino)ethyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-(2-hydroxyethyl)carbamic acid is sourced from PubChem (CID 57424433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).