1-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea

C30H36FN9O — CID 20817126

About 1-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea

1-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea (PubChem CID 20817126) has the molecular formula C30H36FN9O and a molecular weight of 557.68 g/mol. Its IUPAC name is 1-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea
• PubChem CID: 20817126
• Molecular Formula: C30H36FN9O
• Molecular Weight: 557.68 g/mol
• Exact Mass: 557.30
• IUPAC Name: 1-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea
• SMILES: Cc1cccc(NC(=O)Nc2ccc(-c3nn(C4CCC(N5CCN(C)CC5)CC4)c4ncnc(N)c34)cc2F)c1
• InChI: InChI=1S/C30H36FN9O/c1-19-4-3-5-21(16-19)35-30(41)36-25-11-6-20(17-24(25)31)27-26-28(32)33-18-34-29(26)40(37-27)23-9-7-22(8-10-23)39-14-12-38(2)13-15-39/h3-6,11,16-18,22-23H,7-10,12-15H2,1-2H3,(H2,32,33,34)(H2,35,36,41)
• InChIKey: FCSSNMIMYKWMSO-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 117.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.68
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea (CID 20817126) is 1-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea.

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

The canonical SMILES for 1-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2ccc(-c3nn(C4CCC(N5CCN(C)CC5)CC4)c4ncnc(N)c34)cc2F)c1.

What is the InChIKey of 1-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea?

The InChIKey is FCSSNMIMYKWMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN9O/c1-19-4-3-5-21(16-19)35-30(41)36-25-11-6-20(17-24(25)31)27-26-28(32)33-18-34-29(26)40(37-27)23-9-7-22(8-10-23)39-14-12-38(2)13-15-39/h3-6,11,16-18,22-23H,7-10,12-15H2,1-2H3,(H2,32,33,34)(H2,35,36,41).

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

1-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea has a molecular weight of 557.68 g/mol, XLogP of 4.90, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 20817126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).