1-[5-[(2,2-dimethyl-1,3-benzodioxol-4-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-[[5-[[7-(methylamino)-3-(oxetan-3-ylcarbamoylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]urea

C37H40N14O7 — CID 156737842

About 1-[5-[(2,2-dimethyl-1,3-benzodioxol-4-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-[[5-[[7-(methylamino)-3-(oxetan-3-ylcarbamoylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]urea

1-[5-[(2,2-dimethyl-1,3-benzodioxol-4-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-[[5-[[7-(methylamino)-3-(oxetan-3-ylcarbamoylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]urea (PubChem CID 156737842) has the molecular formula C37H40N14O7 and a molecular weight of 792.82 g/mol. Its IUPAC name is 1-[5-[(2,2-dimethyl-1,3-benzodioxol-4-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-[[5-[[7-(methylamino)-3-(oxetan-3-ylcarbamoylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-[5-[(2,2-dimethyl-1,3-benzodioxol-4-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-[[5-[[7-(methylamino)-3-(oxetan-3-ylcarbamoylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]urea
• PubChem CID: 156737842
• Molecular Formula: C37H40N14O7
• Molecular Weight: 792.82 g/mol
• Exact Mass: 792.32
• IUPAC Name: 1-[5-[(2,2-dimethyl-1,3-benzodioxol-4-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-[[5-[[7-(methylamino)-3-(oxetan-3-ylcarbamoylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]urea
• SMILES: CNc1cc(Nc2cccc3c2OC(C)(C)O3)nc2c(NC(=O)NCC3COc4cccc(Nc5cc(NC)n6ncc(NC(=O)NC7COC7)c6n5)c4O3)cnn12
• InChI: InChI=1S/C37H40N14O7/c1-37(2)57-26-10-6-8-22(32(26)58-37)45-28-12-30(39-4)50-33(49-28)23(14-41-50)46-35(52)40-13-20-18-55-25-9-5-7-21(31(25)56-20)44-27-11-29(38-3)51-34(48-27)24(15-42-51)47-36(53)43-19-16-54-17-19/h5-12,14-15,19-20,38-39H,13,16-18H2,1-4H3,(H,44,48)(H,45,49)(H2,40,46,52)(H2,43,47,53)
• InChIKey: NLRVHUDZMLTXFE-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 236.91 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.82
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2,2-dimethyl-1,3-benzodioxol-4-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-[[5-[[7-(methylamino)-3-(oxetan-3-ylcarbamoylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]urea?

The IUPAC name of 1-[5-[(2,2-dimethyl-1,3-benzodioxol-4-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-[[5-[[7-(methylamino)-3-(oxetan-3-ylcarbamoylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]urea (CID 156737842) is 1-[5-[(2,2-dimethyl-1,3-benzodioxol-4-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-[[5-[[7-(methylamino)-3-(oxetan-3-ylcarbamoylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]urea.

What is the SMILES notation for 1-[5-[(2,2-dimethyl-1,3-benzodioxol-4-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-[[5-[[7-(methylamino)-3-(oxetan-3-ylcarbamoylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]urea?

The canonical SMILES for 1-[5-[(2,2-dimethyl-1,3-benzodioxol-4-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-[[5-[[7-(methylamino)-3-(oxetan-3-ylcarbamoylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]urea is CNc1cc(Nc2cccc3c2OC(C)(C)O3)nc2c(NC(=O)NCC3COc4cccc(Nc5cc(NC)n6ncc(NC(=O)NC7COC7)c6n5)c4O3)cnn12.

What is the InChIKey of 1-[5-[(2,2-dimethyl-1,3-benzodioxol-4-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-[[5-[[7-(methylamino)-3-(oxetan-3-ylcarbamoylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]urea?

The InChIKey is NLRVHUDZMLTXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N14O7/c1-37(2)57-26-10-6-8-22(32(26)58-37)45-28-12-30(39-4)50-33(49-28)23(14-41-50)46-35(52)40-13-20-18-55-25-9-5-7-21(31(25)56-20)44-27-11-29(38-3)51-34(48-27)24(15-42-51)47-36(53)43-19-16-54-17-19/h5-12,14-15,19-20,38-39H,13,16-18H2,1-4H3,(H,44,48)(H,45,49)(H2,40,46,52)(H2,43,47,53).

What are the key properties of 1-[5-[(2,2-dimethyl-1,3-benzodioxol-4-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-[[5-[[7-(methylamino)-3-(oxetan-3-ylcarbamoylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]urea?

1-[5-[(2,2-dimethyl-1,3-benzodioxol-4-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-[[5-[[7-(methylamino)-3-(oxetan-3-ylcarbamoylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]urea has a molecular weight of 792.82 g/mol, XLogP of 4.33, 11 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(2,2-dimethyl-1,3-benzodioxol-4-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-[[5-[[7-(methylamino)-3-(oxetan-3-ylcarbamoylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]urea is sourced from PubChem (CID 156737842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).