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

C30H34F2N8O3 — CID 66589017

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

1-[4-[1-(2,2-difluoroethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea (PubChem CID 66589017) has the molecular formula C30H34F2N8O3 and a molecular weight of 592.65 g/mol. Its IUPAC name is 1-[4-[1-(2,2-difluoroethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[1-(2,2-difluoroethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea
• PubChem CID: 66589017
• Molecular Formula: C30H34F2N8O3
• Molecular Weight: 592.65 g/mol
• Exact Mass: 592.27
• IUPAC Name: 1-[4-[1-(2,2-difluoroethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea
• SMILES: CN(C)CCOc1ccc(NC(=O)Nc2ccc(-c3nc(N4CC5CCC(C4)O5)c4cnn(CC(F)F)c4n3)cc2)cc1
• InChI: InChI=1S/C30H34F2N8O3/c1-38(2)13-14-42-22-9-7-21(8-10-22)35-30(41)34-20-5-3-19(4-6-20)27-36-28(39-16-23-11-12-24(17-39)43-23)25-15-33-40(18-26(31)32)29(25)37-27/h3-10,15,23-24,26H,11-14,16-18H2,1-2H3,(H2,34,35,41)
• InChIKey: UMWBHJVYWSXISF-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 109.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.65
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[4-[1-(2,2-difluoroethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea (CID 66589017) is 1-[4-[1-(2,2-difluoroethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea.

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

The canonical SMILES for 1-[4-[1-(2,2-difluoroethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea is CN(C)CCOc1ccc(NC(=O)Nc2ccc(-c3nc(N4CC5CCC(C4)O5)c4cnn(CC(F)F)c4n3)cc2)cc1.

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

The InChIKey is UMWBHJVYWSXISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N8O3/c1-38(2)13-14-42-22-9-7-21(8-10-22)35-30(41)34-20-5-3-19(4-6-20)27-36-28(39-16-23-11-12-24(17-39)43-23)25-15-33-40(18-26(31)32)29(25)37-27/h3-10,15,23-24,26H,11-14,16-18H2,1-2H3,(H2,34,35,41).

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

1-[4-[1-(2,2-difluoroethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea has a molecular weight of 592.65 g/mol, XLogP of 4.71, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-(2,2-difluoroethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea is sourced from PubChem (CID 66589017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).