N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-3-(3-methoxyphenyl)propanamide

C33H42N8O3 — CID 22346980

About N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-3-(3-methoxyphenyl)propanamide

N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-3-(3-methoxyphenyl)propanamide (PubChem CID 22346980) has the molecular formula C33H42N8O3 and a molecular weight of 598.75 g/mol. Its IUPAC name is N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-3-(3-methoxyphenyl)propanamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-3-(3-methoxyphenyl)propanamide
• PubChem CID: 22346980
• Molecular Formula: C33H42N8O3
• Molecular Weight: 598.75 g/mol
• Exact Mass: 598.34
• IUPAC Name: N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-3-(3-methoxyphenyl)propanamide
• SMILES: COc1cccc(CCC(=O)Nc2ccc(-c3nn(C4CCC(N5CCN(C)CC5)CC4)c4ncnc(N)c34)cc2OC)c1
• InChI: InChI=1S/C33H42N8O3/c1-39-15-17-40(18-16-39)24-9-11-25(12-10-24)41-33-30(32(34)35-21-36-33)31(38-41)23-8-13-27(28(20-23)44-3)37-29(42)14-7-22-5-4-6-26(19-22)43-2/h4-6,8,13,19-21,24-25H,7,9-12,14-18H2,1-3H3,(H,37,42)(H2,34,35,36)
• InChIKey: OURSLNOMHPPSPU-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 123.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.75
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-3-(3-methoxyphenyl)propanamide?

The IUPAC name of N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-3-(3-methoxyphenyl)propanamide (CID 22346980) is N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-3-(3-methoxyphenyl)propanamide.

What is the SMILES notation for N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-3-(3-methoxyphenyl)propanamide?

The canonical SMILES for N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-3-(3-methoxyphenyl)propanamide is COc1cccc(CCC(=O)Nc2ccc(-c3nn(C4CCC(N5CCN(C)CC5)CC4)c4ncnc(N)c34)cc2OC)c1.

What is the InChIKey of N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-3-(3-methoxyphenyl)propanamide?

The InChIKey is OURSLNOMHPPSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N8O3/c1-39-15-17-40(18-16-39)24-9-11-25(12-10-24)41-33-30(32(34)35-21-36-33)31(38-41)23-8-13-27(28(20-23)44-3)37-29(42)14-7-22-5-4-6-26(19-22)43-2/h4-6,8,13,19-21,24-25H,7,9-12,14-18H2,1-3H3,(H,37,42)(H2,34,35,36).

What are the key properties of N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-3-(3-methoxyphenyl)propanamide?

N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-3-(3-methoxyphenyl)propanamide has a molecular weight of 598.75 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-3-(3-methoxyphenyl)propanamide is sourced from PubChem (CID 22346980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).