tert-butyl N-[7-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]carbamate

C27H38N8O4 — CID 170177481

About tert-butyl N-[7-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]carbamate

tert-butyl N-[7-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]carbamate (PubChem CID 170177481) has the molecular formula C27H38N8O4 and a molecular weight of 538.65 g/mol. Its IUPAC name is tert-butyl N-[7-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[7-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]carbamate
• PubChem CID: 170177481
• Molecular Formula: C27H38N8O4
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.30
• IUPAC Name: tert-butyl N-[7-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]carbamate
• SMILES: CC(Cn1nc(-c2ccc(NC(=O)OC(C)(C)C)c3c2OCO3)c2c(N)ncnc21)N1CCC(N(C)C)CC1
• InChI: InChI=1S/C27H38N8O4/c1-16(34-11-9-17(10-12-34)33(5)6)13-35-25-20(24(28)29-14-30-25)21(32-35)18-7-8-19(23-22(18)37-15-38-23)31-26(36)39-27(2,3)4/h7-8,14,16-17H,9-13,15H2,1-6H3,(H,31,36)(H2,28,29,30)
• InChIKey: XTSKGPXBYZCFFN-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 132.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]carbamate?

The IUPAC name of tert-butyl N-[7-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]carbamate (CID 170177481) is tert-butyl N-[7-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[7-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[7-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]carbamate is CC(Cn1nc(-c2ccc(NC(=O)OC(C)(C)C)c3c2OCO3)c2c(N)ncnc21)N1CCC(N(C)C)CC1.

What is the InChIKey of tert-butyl N-[7-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]carbamate?

The InChIKey is XTSKGPXBYZCFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N8O4/c1-16(34-11-9-17(10-12-34)33(5)6)13-35-25-20(24(28)29-14-30-25)21(32-35)18-7-8-19(23-22(18)37-15-38-23)31-26(36)39-27(2,3)4/h7-8,14,16-17H,9-13,15H2,1-6H3,(H,31,36)(H2,28,29,30).

What are the key properties of tert-butyl N-[7-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]carbamate?

tert-butyl N-[7-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]carbamate has a molecular weight of 538.65 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[7-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]carbamate is sourced from PubChem (CID 170177481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).