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

C24H32N8O2 — CID 45488020

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

1-[4-[1-[2-(dimethylamino)ethyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-ethylurea (PubChem CID 45488020) has the molecular formula C24H32N8O2 and a molecular weight of 464.57 g/mol. Its IUPAC name is 1-[4-[1-[2-(dimethylamino)ethyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-ethylurea.

Molecular Properties

• Compound Name: 1-[4-[1-[2-(dimethylamino)ethyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-ethylurea
• PubChem CID: 45488020
• Molecular Formula: C24H32N8O2
• Molecular Weight: 464.57 g/mol
• Exact Mass: 464.26
• IUPAC Name: 1-[4-[1-[2-(dimethylamino)ethyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-ethylurea
• SMILES: CCNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(CCN(C)C)c3n2)cc1
• InChI: InChI=1S/C24H32N8O2/c1-4-25-24(33)27-17-7-5-16(6-8-17)21-28-22(31-14-18-9-10-19(15-31)34-18)20-13-26-32(23(20)29-21)12-11-30(2)3/h5-8,13,18-19H,4,9-12,14-15H2,1-3H3,(H2,25,27,33)
• InChIKey: CVMBXWIKSOMGQU-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.57
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[4-[1-[2-(dimethylamino)ethyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-ethylurea (CID 45488020) is 1-[4-[1-[2-(dimethylamino)ethyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-ethylurea.

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

The canonical SMILES for 1-[4-[1-[2-(dimethylamino)ethyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-ethylurea is CCNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(CCN(C)C)c3n2)cc1.

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

The InChIKey is CVMBXWIKSOMGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N8O2/c1-4-25-24(33)27-17-7-5-16(6-8-17)21-28-22(31-14-18-9-10-19(15-31)34-18)20-13-26-32(23(20)29-21)12-11-30(2)3/h5-8,13,18-19H,4,9-12,14-15H2,1-3H3,(H2,25,27,33).

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

1-[4-[1-[2-(dimethylamino)ethyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-ethylurea has a molecular weight of 464.57 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-[2-(dimethylamino)ethyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-ethylurea is sourced from PubChem (CID 45488020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).