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-pyridin-4-ylurea

C25H24F2N8O2 — CID 66588939

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-pyridin-4-ylurea

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-pyridin-4-ylurea (PubChem CID 66588939) has the molecular formula C25H24F2N8O2 and a molecular weight of 506.52 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-pyridin-4-ylurea.

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-pyridin-4-ylurea
• PubChem CID: 66588939
• Molecular Formula: C25H24F2N8O2
• Molecular Weight: 506.52 g/mol
• Exact Mass: 506.20
• 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-pyridin-4-ylurea
• SMILES: O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(CC(F)F)c3n2)cc1
• InChI: InChI=1S/C25H24F2N8O2/c26-21(27)14-35-24-20(11-29-35)23(34-12-18-5-6-19(13-34)37-18)32-22(33-24)15-1-3-16(4-2-15)30-25(36)31-17-7-9-28-10-8-17/h1-4,7-11,18-19,21H,5-6,12-14H2,(H2,28,30,31,36)
• InChIKey: DCFXCCZAMYQDAT-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 110.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.52
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-pyridin-4-ylurea?

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-pyridin-4-ylurea (CID 66588939) 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-pyridin-4-ylurea.

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-pyridin-4-ylurea?

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-pyridin-4-ylurea is O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(CC(F)F)c3n2)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-pyridin-4-ylurea?

The InChIKey is DCFXCCZAMYQDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N8O2/c26-21(27)14-35-24-20(11-29-35)23(34-12-18-5-6-19(13-34)37-18)32-22(33-24)15-1-3-16(4-2-15)30-25(36)31-17-7-9-28-10-8-17/h1-4,7-11,18-19,21H,5-6,12-14H2,(H2,28,30,31,36).

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-pyridin-4-ylurea?

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-pyridin-4-ylurea has a molecular weight of 506.52 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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-pyridin-4-ylurea is sourced from PubChem (CID 66588939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).