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

C30H37N9O2 — CID 45488081

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

1-[4-[2-(dimethylamino)ethylamino]phenyl]-3-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (PubChem CID 45488081) has the molecular formula C30H37N9O2 and a molecular weight of 555.69 g/mol. Its IUPAC name is 1-[4-[2-(dimethylamino)ethylamino]phenyl]-3-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[2-(dimethylamino)ethylamino]phenyl]-3-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
• PubChem CID: 45488081
• Molecular Formula: C30H37N9O2
• Molecular Weight: 555.69 g/mol
• Exact Mass: 555.31
• IUPAC Name: 1-[4-[2-(dimethylamino)ethylamino]phenyl]-3-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
• SMILES: CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(NCCN(C)C)cc4)cc3)nc21
• InChI: InChI=1S/C30H37N9O2/c1-4-39-29-26(17-32-39)28(38-18-24-13-14-25(19-38)41-24)35-27(36-29)20-5-7-22(8-6-20)33-30(40)34-23-11-9-21(10-12-23)31-15-16-37(2)3/h5-12,17,24-25,31H,4,13-16,18-19H2,1-3H3,(H2,33,34,40)
• InChIKey: OVJNWPYSQKFXRB-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 112.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.69
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[4-[2-(dimethylamino)ethylamino]phenyl]-3-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (CID 45488081) is 1-[4-[2-(dimethylamino)ethylamino]phenyl]-3-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea.

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

The canonical SMILES for 1-[4-[2-(dimethylamino)ethylamino]phenyl]-3-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea is CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(NCCN(C)C)cc4)cc3)nc21.

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

The InChIKey is OVJNWPYSQKFXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N9O2/c1-4-39-29-26(17-32-39)28(38-18-24-13-14-25(19-38)41-24)35-27(36-29)20-5-7-22(8-6-20)33-30(40)34-23-11-9-21(10-12-23)31-15-16-37(2)3/h5-12,17,24-25,31H,4,13-16,18-19H2,1-3H3,(H2,33,34,40).

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

1-[4-[2-(dimethylamino)ethylamino]phenyl]-3-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea has a molecular weight of 555.69 g/mol, XLogP of 4.50, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(dimethylamino)ethylamino]phenyl]-3-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea is sourced from PubChem (CID 45488081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).