4-[12-[(5-chloro-3-pyridinyl)oxy]-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

C22H18ClN9O2 — CID 118146147

About 4-[12-[(5-chloro-3-pyridinyl)oxy]-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-[(5-chloro-3-pyridinyl)oxy]-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 118146147) has the molecular formula C22H18ClN9O2 and a molecular weight of 475.90 g/mol. Its IUPAC name is 4-[12-[(5-chloro-3-pyridinyl)oxy]-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-[(5-chloro-3-pyridinyl)oxy]-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: 118146147
• Molecular Formula: C22H18ClN9O2
• Molecular Weight: 475.90 g/mol
• Exact Mass: 475.13
• IUPAC Name: 4-[12-[(5-chloro-3-pyridinyl)oxy]-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: Cn1nccc1Nc1nccc(-c2cc3n4c(nnc4c2)C(Oc2cncc(Cl)c2)CCO3)n1
• InChI: InChI=1S/C22H18ClN9O2/c1-31-18(3-6-26-31)28-22-25-5-2-16(27-22)13-8-19-29-30-21-17(4-7-33-20(9-13)32(19)21)34-15-10-14(23)11-24-12-15/h2-3,5-6,8-12,17H,4,7H2,1H3,(H,25,27,28)
• InChIKey: FMCQROCSLDZREK-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 117.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.90
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[12-[(5-chloro-3-pyridinyl)oxy]-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-[(5-chloro-3-pyridinyl)oxy]-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 118146147) is 4-[12-[(5-chloro-3-pyridinyl)oxy]-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-[(5-chloro-3-pyridinyl)oxy]-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-[(5-chloro-3-pyridinyl)oxy]-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 Cn1nccc1Nc1nccc(-c2cc3n4c(nnc4c2)C(Oc2cncc(Cl)c2)CCO3)n1.

What is the InChIKey of 4-[12-[(5-chloro-3-pyridinyl)oxy]-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 FMCQROCSLDZREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN9O2/c1-31-18(3-6-26-31)28-22-25-5-2-16(27-22)13-8-19-29-30-21-17(4-7-33-20(9-13)32(19)21)34-15-10-14(23)11-24-12-15/h2-3,5-6,8-12,17H,4,7H2,1H3,(H,25,27,28).

What are the key properties of 4-[12-[(5-chloro-3-pyridinyl)oxy]-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-[(5-chloro-3-pyridinyl)oxy]-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 475.90 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[12-[(5-chloro-3-pyridinyl)oxy]-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 118146147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).