4-[12-[(3-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

C25H25FN8O2 — CID 134425857

About 4-[12-[(3-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

4-[12-[(3-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (PubChem CID 134425857) has the molecular formula C25H25FN8O2 and a molecular weight of 488.53 g/mol. Its IUPAC name is 4-[12-[(3-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[12-[(3-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
• PubChem CID: 134425857
• Molecular Formula: C25H25FN8O2
• Molecular Weight: 488.53 g/mol
• Exact Mass: 488.21
• IUPAC Name: 4-[12-[(3-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
• SMILES: COC1=C(F)C=C(CC2CCOc3cc(-c4ccnc(Nc5ccnn5C)n4)cc4nnc2n34)CC1
• InChI: InChI=1S/C25H25FN8O2/c1-33-21(6-9-28-33)30-25-27-8-5-19(29-25)17-13-22-31-32-24-16(7-10-36-23(14-17)34(22)24)11-15-3-4-20(35-2)18(26)12-15/h5-6,8-9,12-14,16H,3-4,7,10-11H2,1-2H3,(H,27,29,30)
• InChIKey: IWJOIXBNYYGSNA-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 104.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.53
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[12-[(3-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?

The IUPAC name of 4-[12-[(3-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (CID 134425857) is 4-[12-[(3-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.

What is the SMILES notation for 4-[12-[(3-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?

The canonical SMILES for 4-[12-[(3-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is COC1=C(F)C=C(CC2CCOc3cc(-c4ccnc(Nc5ccnn5C)n4)cc4nnc2n34)CC1.

What is the InChIKey of 4-[12-[(3-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?

The InChIKey is IWJOIXBNYYGSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN8O2/c1-33-21(6-9-28-33)30-25-27-8-5-19(29-25)17-13-22-31-32-24-16(7-10-36-23(14-17)34(22)24)11-15-3-4-20(35-2)18(26)12-15/h5-6,8-9,12-14,16H,3-4,7,10-11H2,1-2H3,(H,27,29,30).

What are the key properties of 4-[12-[(3-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?

4-[12-[(3-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine has a molecular weight of 488.53 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[12-[(3-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 134425857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).