1-methyl-3-[4-[1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-1-[4-[1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-(pyridin-3-ylcarbamoyl)anilino]urea

C64H81N19O4 — CID 90958971

About 1-methyl-3-[4-[1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-1-[4-[1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-(pyridin-3-ylcarbamoyl)anilino]urea

1-methyl-3-[4-[1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-1-[4-[1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-(pyridin-3-ylcarbamoyl)anilino]urea (PubChem CID 90958971) has the molecular formula C64H81N19O4 and a molecular weight of 1180.48 g/mol. Its IUPAC name is 1-methyl-3-[4-[1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-1-[4-[1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-(pyridin-3-ylcarbamoyl)anilino]urea.

Molecular Properties

• Compound Name: 1-methyl-3-[4-[1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-1-[4-[1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-(pyridin-3-ylcarbamoyl)anilino]urea
• PubChem CID: 90958971
• Molecular Formula: C64H81N19O4
• Molecular Weight: 1180.48 g/mol
• Exact Mass: 1179.67
• IUPAC Name: 1-methyl-3-[4-[1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-1-[4-[1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-(pyridin-3-ylcarbamoyl)anilino]urea
• SMILES: CN1CCN(C2CCC(n3ncc4c(N5CC6CCC(C5)O6)nc(-c5ccc(NC(=O)N(C)N(C(=O)Nc6cccnc6)c6ccc(-c7nc(N8CC9CCC(C8)O9)c8cnn(C9CCC(N%10CCN(C)CC%10)CC9)c8n7)cc6)cc5)nc43)CC2)CC1
• InChI: InChI=1S/C64H81N19O4/c1-74-27-31-77(32-28-74)46-14-18-48(19-15-46)81-61-55(36-66-81)59(79-38-51-22-23-52(39-79)86-51)70-57(72-61)42-6-10-44(11-7-42)68-63(84)76(3)83(64(85)69-45-5-4-26-65-35-45)50-12-8-43(9-13-50)58-71-60(80-40-53-24-25-54(41-80)87-53)56-37-67-82(62(56)73-58)49-20-16-47(17-21-49)78-33-29-75(2)30-34-78/h4-13,26,35-37,46-49,51-54H,14-25,27-34,38-41H2,1-3H3,(H,68,84)(H,69,85)
• InChIKey: GGSWXQJBHRBYKU-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 202.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1180.48
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-[1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-1-[4-[1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-(pyridin-3-ylcarbamoyl)anilino]urea?

The IUPAC name of 1-methyl-3-[4-[1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-1-[4-[1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-(pyridin-3-ylcarbamoyl)anilino]urea (CID 90958971) is 1-methyl-3-[4-[1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-1-[4-[1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-(pyridin-3-ylcarbamoyl)anilino]urea.

What is the SMILES notation for 1-methyl-3-[4-[1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-1-[4-[1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-(pyridin-3-ylcarbamoyl)anilino]urea?

The canonical SMILES for 1-methyl-3-[4-[1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-1-[4-[1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-(pyridin-3-ylcarbamoyl)anilino]urea is CN1CCN(C2CCC(n3ncc4c(N5CC6CCC(C5)O6)nc(-c5ccc(NC(=O)N(C)N(C(=O)Nc6cccnc6)c6ccc(-c7nc(N8CC9CCC(C8)O9)c8cnn(C9CCC(N%10CCN(C)CC%10)CC9)c8n7)cc6)cc5)nc43)CC2)CC1.

What is the InChIKey of 1-methyl-3-[4-[1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-1-[4-[1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-(pyridin-3-ylcarbamoyl)anilino]urea?

The InChIKey is GGSWXQJBHRBYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H81N19O4/c1-74-27-31-77(32-28-74)46-14-18-48(19-15-46)81-61-55(36-66-81)59(79-38-51-22-23-52(39-79)86-51)70-57(72-61)42-6-10-44(11-7-42)68-63(84)76(3)83(64(85)69-45-5-4-26-65-35-45)50-12-8-43(9-13-50)58-71-60(80-40-53-24-25-54(41-80)87-53)56-37-67-82(62(56)73-58)49-20-16-47(17-21-49)78-33-29-75(2)30-34-78/h4-13,26,35-37,46-49,51-54H,14-25,27-34,38-41H2,1-3H3,(H,68,84)(H,69,85).

What are the key properties of 1-methyl-3-[4-[1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-1-[4-[1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-(pyridin-3-ylcarbamoyl)anilino]urea?

1-methyl-3-[4-[1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-1-[4-[1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-(pyridin-3-ylcarbamoyl)anilino]urea has a molecular weight of 1180.48 g/mol, XLogP of 8.01, 11 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-3-[4-[1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-1-[4-[1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-(pyridin-3-ylcarbamoyl)anilino]urea is sourced from PubChem (CID 90958971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).