4-(2-aza-7λ4-tungstabicyclo[3.3.0]octa-1(5),3,6,7-tetraen-6-yl)-6-morpholin-4-yl-N-(2-pyridin-3-ylethyl)pyrimidin-2-amine

C21H22N6OW — CID 145493366

About 4-(2-aza-7λ4-tungstabicyclo[3.3.0]octa-1(5),3,6,7-tetraen-6-yl)-6-morpholin-4-yl-N-(2-pyridin-3-ylethyl)pyrimidin-2-amine

4-(2-aza-7λ4-tungstabicyclo[3.3.0]octa-1(5),3,6,7-tetraen-6-yl)-6-morpholin-4-yl-N-(2-pyridin-3-ylethyl)pyrimidin-2-amine (PubChem CID 145493366) has the molecular formula C21H22N6OW and a molecular weight of 558.29 g/mol. Its IUPAC name is 4-(2-aza-7λ4-tungstabicyclo[3.3.0]octa-1(5),3,6,7-tetraen-6-yl)-6-morpholin-4-yl-N-(2-pyridin-3-ylethyl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-(2-aza-7λ4-tungstabicyclo[3.3.0]octa-1(5),3,6,7-tetraen-6-yl)-6-morpholin-4-yl-N-(2-pyridin-3-ylethyl)pyrimidin-2-amine
• PubChem CID: 145493366
• Molecular Formula: C21H22N6OW
• Molecular Weight: 558.29 g/mol
• Exact Mass: 558.14
• IUPAC Name: 4-(2-aza-7λ4-tungstabicyclo[3.3.0]octa-1(5),3,6,7-tetraen-6-yl)-6-morpholin-4-yl-N-(2-pyridin-3-ylethyl)pyrimidin-2-amine
• SMILES: C1=[W]=C(c2cc(N3CCOCC3)nc(NCCc3cccnc3)n2)c2cc[nH]c21
• InChI: InChI=1S/C21H22N6O.W/c1-16-18(5-8-23-16)13-19-14-20(27-9-11-28-12-10-27)26-21(25-19)24-7-4-17-3-2-6-22-15-17;/h1-3,5-6,8,14-15,23H,4,7,9-12H2,(H,24,25,26)
• InChIKey: GDCZCWBTSSWIIP-UHFFFAOYSA-N
• XLogP: 1.51
• TPSA: 78.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.29
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(2-aza-7λ4-tungstabicyclo[3.3.0]octa-1(5),3,6,7-tetraen-6-yl)-6-morpholin-4-yl-N-(2-pyridin-3-ylethyl)pyrimidin-2-amine?

The IUPAC name of 4-(2-aza-7λ4-tungstabicyclo[3.3.0]octa-1(5),3,6,7-tetraen-6-yl)-6-morpholin-4-yl-N-(2-pyridin-3-ylethyl)pyrimidin-2-amine (CID 145493366) is 4-(2-aza-7λ4-tungstabicyclo[3.3.0]octa-1(5),3,6,7-tetraen-6-yl)-6-morpholin-4-yl-N-(2-pyridin-3-ylethyl)pyrimidin-2-amine.

What is the SMILES notation for 4-(2-aza-7λ4-tungstabicyclo[3.3.0]octa-1(5),3,6,7-tetraen-6-yl)-6-morpholin-4-yl-N-(2-pyridin-3-ylethyl)pyrimidin-2-amine?

The canonical SMILES for 4-(2-aza-7λ4-tungstabicyclo[3.3.0]octa-1(5),3,6,7-tetraen-6-yl)-6-morpholin-4-yl-N-(2-pyridin-3-ylethyl)pyrimidin-2-amine is C1=[W]=C(c2cc(N3CCOCC3)nc(NCCc3cccnc3)n2)c2cc[nH]c21.

What is the InChIKey of 4-(2-aza-7λ4-tungstabicyclo[3.3.0]octa-1(5),3,6,7-tetraen-6-yl)-6-morpholin-4-yl-N-(2-pyridin-3-ylethyl)pyrimidin-2-amine?

The InChIKey is GDCZCWBTSSWIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O.W/c1-16-18(5-8-23-16)13-19-14-20(27-9-11-28-12-10-27)26-21(25-19)24-7-4-17-3-2-6-22-15-17;/h1-3,5-6,8,14-15,23H,4,7,9-12H2,(H,24,25,26);.

What are the key properties of 4-(2-aza-7λ4-tungstabicyclo[3.3.0]octa-1(5),3,6,7-tetraen-6-yl)-6-morpholin-4-yl-N-(2-pyridin-3-ylethyl)pyrimidin-2-amine?

4-(2-aza-7λ4-tungstabicyclo[3.3.0]octa-1(5),3,6,7-tetraen-6-yl)-6-morpholin-4-yl-N-(2-pyridin-3-ylethyl)pyrimidin-2-amine has a molecular weight of 558.29 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-aza-7λ4-tungstabicyclo[3.3.0]octa-1(5),3,6,7-tetraen-6-yl)-6-morpholin-4-yl-N-(2-pyridin-3-ylethyl)pyrimidin-2-amine is sourced from PubChem (CID 145493366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).