1-[7-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-3-(oxetan-3-yl)urea

C25H33N9O4 — CID 170177669

About 1-[7-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-3-(oxetan-3-yl)urea

1-[7-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-3-(oxetan-3-yl)urea (PubChem CID 170177669) has the molecular formula C25H33N9O4 and a molecular weight of 523.60 g/mol. Its IUPAC name is 1-[7-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-3-(oxetan-3-yl)urea.

Molecular Properties

• Compound Name: 1-[7-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-3-(oxetan-3-yl)urea
• PubChem CID: 170177669
• Molecular Formula: C25H33N9O4
• Molecular Weight: 523.60 g/mol
• Exact Mass: 523.27
• IUPAC Name: 1-[7-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-3-(oxetan-3-yl)urea
• SMILES: CN(C)C1CCN(CCn2nc(-c3ccc(NC(=O)NC4COC4)c4c3OCO4)c3c(N)ncnc32)CC1
• InChI: InChI=1S/C25H33N9O4/c1-32(2)16-5-7-33(8-6-16)9-10-34-24-19(23(26)27-13-28-24)20(31-34)17-3-4-18(22-21(17)37-14-38-22)30-25(35)29-15-11-36-12-15/h3-4,13,15-16H,5-12,14H2,1-2H3,(H2,26,27,28)(H2,29,30,35)
• InChIKey: KVYZTSNOEXMRJP-UHFFFAOYSA-N
• XLogP: 1.35
• TPSA: 144.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.60
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[7-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-3-(oxetan-3-yl)urea?

The IUPAC name of 1-[7-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-3-(oxetan-3-yl)urea (CID 170177669) is 1-[7-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-3-(oxetan-3-yl)urea.

What is the SMILES notation for 1-[7-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-3-(oxetan-3-yl)urea?

The canonical SMILES for 1-[7-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-3-(oxetan-3-yl)urea is CN(C)C1CCN(CCn2nc(-c3ccc(NC(=O)NC4COC4)c4c3OCO4)c3c(N)ncnc32)CC1.

What is the InChIKey of 1-[7-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-3-(oxetan-3-yl)urea?

The InChIKey is KVYZTSNOEXMRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N9O4/c1-32(2)16-5-7-33(8-6-16)9-10-34-24-19(23(26)27-13-28-24)20(31-34)17-3-4-18(22-21(17)37-14-38-22)30-25(35)29-15-11-36-12-15/h3-4,13,15-16H,5-12,14H2,1-2H3,(H2,26,27,28)(H2,29,30,35).

What are the key properties of 1-[7-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-3-(oxetan-3-yl)urea?

1-[7-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-3-(oxetan-3-yl)urea has a molecular weight of 523.60 g/mol, XLogP of 1.35, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-3-(oxetan-3-yl)urea is sourced from PubChem (CID 170177669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).