1-[4-[1-(1,3-dimethoxypropan-2-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea

C28H32N8O4 — CID 57424590

About 1-[4-[1-(1,3-dimethoxypropan-2-yl)-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-(1,3-dimethoxypropan-2-yl)-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 57424590) has the molecular formula C28H32N8O4 and a molecular weight of 544.62 g/mol. Its IUPAC name is 1-[4-[1-(1,3-dimethoxypropan-2-yl)-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-(1,3-dimethoxypropan-2-yl)-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: 57424590
• Molecular Formula: C28H32N8O4
• Molecular Weight: 544.62 g/mol
• Exact Mass: 544.25
• IUPAC Name: 1-[4-[1-(1,3-dimethoxypropan-2-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea
• SMILES: COCC(COC)n1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccncc4)cc3)nc21
• InChI: InChI=1S/C28H32N8O4/c1-38-16-21(17-39-2)36-27-24(13-30-36)26(35-14-22-7-8-23(15-35)40-22)33-25(34-27)18-3-5-19(6-4-18)31-28(37)32-20-9-11-29-12-10-20/h3-6,9-13,21-23H,7-8,14-17H2,1-2H3,(H2,29,31,32,37)
• InChIKey: WNVWRJZTELCKHK-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 128.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.62
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(1,3-dimethoxypropan-2-yl)-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-(1,3-dimethoxypropan-2-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea (CID 57424590) is 1-[4-[1-(1,3-dimethoxypropan-2-yl)-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-(1,3-dimethoxypropan-2-yl)-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-(1,3-dimethoxypropan-2-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea is COCC(COC)n1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccncc4)cc3)nc21.

What is the InChIKey of 1-[4-[1-(1,3-dimethoxypropan-2-yl)-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 WNVWRJZTELCKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O4/c1-38-16-21(17-39-2)36-27-24(13-30-36)26(35-14-22-7-8-23(15-35)40-22)33-25(34-27)18-3-5-19(6-4-18)31-28(37)32-20-9-11-29-12-10-20/h3-6,9-13,21-23H,7-8,14-17H2,1-2H3,(H2,29,31,32,37).

What are the key properties of 1-[4-[1-(1,3-dimethoxypropan-2-yl)-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-(1,3-dimethoxypropan-2-yl)-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 544.62 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-(1,3-dimethoxypropan-2-yl)-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 57424590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).