1-cyclobutyl-3-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-[[8-[[7-(methylamino)-3-(methylcarbamoylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-5-ium-5-yl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]urea

C36H40N15O6+ — CID 156737849

About 1-cyclobutyl-3-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-[[8-[[7-(methylamino)-3-(methylcarbamoylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-5-ium-5-yl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]urea

1-cyclobutyl-3-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-[[8-[[7-(methylamino)-3-(methylcarbamoylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-5-ium-5-yl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]urea (PubChem CID 156737849) has the molecular formula C36H40N15O6+ and a molecular weight of 778.81 g/mol. Its IUPAC name is 1-cyclobutyl-3-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-[[8-[[7-(methylamino)-3-(methylcarbamoylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-5-ium-5-yl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]urea.

Molecular Properties

• Compound Name: 1-cyclobutyl-3-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-[[8-[[7-(methylamino)-3-(methylcarbamoylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-5-ium-5-yl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]urea
• PubChem CID: 156737849
• Molecular Formula: C36H40N15O6+
• Molecular Weight: 778.81 g/mol
• Exact Mass: 778.33
• IUPAC Name: 1-cyclobutyl-3-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-[[8-[[7-(methylamino)-3-(methylcarbamoylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-5-ium-5-yl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]urea
• SMILES: CNC(=O)Nc1cnn2c(NC)cc(Nc3cc[n+](CNc4cc(Nc5cccc6c5OCCO6)nc5c(NC(=O)NC6CCC6)cnn45)c4c3OCCO4)nc12
• InChI: InChI=1S/C36H39N15O6/c1-37-28-15-26(47-32-23(17-40-50(28)32)45-35(52)38-2)44-22-9-10-49(34-31(22)56-13-14-57-34)19-39-29-16-27(43-21-7-4-8-25-30(21)55-12-11-54-25)48-33-24(18-41-51(29)33)46-36(53)42-20-5-3-6-20/h4,7-10,15-18,20H,3,5-6,11-14,19H2,1-2H3,(H7,37,38,39,40,41,42,43,45,46,47,48,52,53)/p+1
• InChIKey: VNWPKJZUTQNSFU-UHFFFAOYSA-O
• XLogP: 3.63
• TPSA: 231.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	778.81
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-3-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-[[8-[[7-(methylamino)-3-(methylcarbamoylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-5-ium-5-yl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]urea?

The IUPAC name of 1-cyclobutyl-3-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-[[8-[[7-(methylamino)-3-(methylcarbamoylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-5-ium-5-yl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]urea (CID 156737849) is 1-cyclobutyl-3-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-[[8-[[7-(methylamino)-3-(methylcarbamoylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-5-ium-5-yl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]urea.

What is the SMILES notation for 1-cyclobutyl-3-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-[[8-[[7-(methylamino)-3-(methylcarbamoylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-5-ium-5-yl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]urea?

The canonical SMILES for 1-cyclobutyl-3-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-[[8-[[7-(methylamino)-3-(methylcarbamoylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-5-ium-5-yl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]urea is CNC(=O)Nc1cnn2c(NC)cc(Nc3cc[n+](CNc4cc(Nc5cccc6c5OCCO6)nc5c(NC(=O)NC6CCC6)cnn45)c4c3OCCO4)nc12.

What is the InChIKey of 1-cyclobutyl-3-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-[[8-[[7-(methylamino)-3-(methylcarbamoylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-5-ium-5-yl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]urea?

The InChIKey is VNWPKJZUTQNSFU-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H39N15O6/c1-37-28-15-26(47-32-23(17-40-50(28)32)45-35(52)38-2)44-22-9-10-49(34-31(22)56-13-14-57-34)19-39-29-16-27(43-21-7-4-8-25-30(21)55-12-11-54-25)48-33-24(18-41-51(29)33)46-36(53)42-20-5-3-6-20/h4,7-10,15-18,20H,3,5-6,11-14,19H2,1-2H3,(H7,37,38,39,40,41,42,43,45,46,47,48,52,53)/p+1.

What are the key properties of 1-cyclobutyl-3-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-[[8-[[7-(methylamino)-3-(methylcarbamoylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-5-ium-5-yl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]urea?

1-cyclobutyl-3-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-[[8-[[7-(methylamino)-3-(methylcarbamoylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-5-ium-5-yl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]urea has a molecular weight of 778.81 g/mol, XLogP of 3.63, 11 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclobutyl-3-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-[[8-[[7-(methylamino)-3-(methylcarbamoylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-5-ium-5-yl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]urea is sourced from PubChem (CID 156737849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).