N-[4-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-3-phenylpropanamide

C30H38N8O2 — CID 127051112

About N-[4-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-3-phenylpropanamide

N-[4-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-3-phenylpropanamide (PubChem CID 127051112) has the molecular formula C30H38N8O2 and a molecular weight of 542.69 g/mol. Its IUPAC name is N-[4-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-3-phenylpropanamide
• PubChem CID: 127051112
• Molecular Formula: C30H38N8O2
• Molecular Weight: 542.69 g/mol
• Exact Mass: 542.31
• IUPAC Name: N-[4-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-3-phenylpropanamide
• SMILES: COc1cc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)ccc1NC(=O)CCc1ccccc1
• InChI: InChI=1S/C30H38N8O2/c1-36(2)23-13-15-37(16-14-23)17-18-38-30-27(29(31)32-20-33-30)28(35-38)22-10-11-24(25(19-22)40-3)34-26(39)12-9-21-7-5-4-6-8-21/h4-8,10-11,19-20,23H,9,12-18H2,1-3H3,(H,34,39)(H2,31,32,33)
• InChIKey: LHQTYMGFWVDOLX-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 114.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.69
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-3-phenylpropanamide?

The IUPAC name of N-[4-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-3-phenylpropanamide (CID 127051112) is N-[4-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-3-phenylpropanamide.

What is the SMILES notation for N-[4-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-3-phenylpropanamide?

The canonical SMILES for N-[4-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-3-phenylpropanamide is COc1cc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)ccc1NC(=O)CCc1ccccc1.

What is the InChIKey of N-[4-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-3-phenylpropanamide?

The InChIKey is LHQTYMGFWVDOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N8O2/c1-36(2)23-13-15-37(16-14-23)17-18-38-30-27(29(31)32-20-33-30)28(35-38)22-10-11-24(25(19-22)40-3)34-26(39)12-9-21-7-5-4-6-8-21/h4-8,10-11,19-20,23H,9,12-18H2,1-3H3,(H,34,39)(H2,31,32,33).

What are the key properties of N-[4-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-3-phenylpropanamide?

N-[4-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-3-phenylpropanamide has a molecular weight of 542.69 g/mol, XLogP of 3.68, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-3-phenylpropanamide is sourced from PubChem (CID 127051112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).