1-[4-[4-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea

C26H25F3N8O2 — CID 66589121

About 1-[4-[4-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea

1-[4-[4-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea (PubChem CID 66589121) has the molecular formula C26H25F3N8O2 and a molecular weight of 538.53 g/mol. Its IUPAC name is 1-[4-[4-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea.

Molecular Properties

• Compound Name: 1-[4-[4-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea
• PubChem CID: 66589121
• Molecular Formula: C26H25F3N8O2
• Molecular Weight: 538.53 g/mol
• Exact Mass: 538.21
• IUPAC Name: 1-[4-[4-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea
• SMILES: O=C(Nc1ccc(-c2nc(N3C4CCCC3COC4)c3cnn(CC(F)(F)F)c3n2)cc1)Nc1cccnc1
• InChI: InChI=1S/C26H25F3N8O2/c27-26(28,29)15-36-23-21(12-31-36)24(37-19-4-1-5-20(37)14-39-13-19)35-22(34-23)16-6-8-17(9-7-16)32-25(38)33-18-3-2-10-30-11-18/h2-3,6-12,19-20H,1,4-5,13-15H2,(H2,32,33,38)
• InChIKey: KBJXVQPFQOPGPX-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 110.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.53
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea?

The IUPAC name of 1-[4-[4-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea (CID 66589121) is 1-[4-[4-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea.

What is the SMILES notation for 1-[4-[4-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea?

The canonical SMILES for 1-[4-[4-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea is O=C(Nc1ccc(-c2nc(N3C4CCCC3COC4)c3cnn(CC(F)(F)F)c3n2)cc1)Nc1cccnc1.

What is the InChIKey of 1-[4-[4-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea?

The InChIKey is KBJXVQPFQOPGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N8O2/c27-26(28,29)15-36-23-21(12-31-36)24(37-19-4-1-5-20(37)14-39-13-19)35-22(34-23)16-6-8-17(9-7-16)32-25(38)33-18-3-2-10-30-11-18/h2-3,6-12,19-20H,1,4-5,13-15H2,(H2,32,33,38).

What are the key properties of 1-[4-[4-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea?

1-[4-[4-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea has a molecular weight of 538.53 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea is sourced from PubChem (CID 66589121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).