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

C30H37N9O2 — CID 6539958

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

1-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-3-phenylurea (PubChem CID 6539958) has the molecular formula C30H37N9O2 and a molecular weight of 555.69 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-methoxyphenyl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-3-phenylurea
• PubChem CID: 6539958
• Molecular Formula: C30H37N9O2
• Molecular Weight: 555.69 g/mol
• Exact Mass: 555.31
• IUPAC Name: 1-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-3-phenylurea
• SMILES: COc1cc(-c2nn(C3CCC(N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)Nc1ccccc1
• InChI: InChI=1S/C30H37N9O2/c1-37-14-16-38(17-15-37)22-9-11-23(12-10-22)39-29-26(28(31)32-19-33-29)27(36-39)20-8-13-24(25(18-20)41-2)35-30(40)34-21-6-4-3-5-7-21/h3-8,13,18-19,22-23H,9-12,14-17H2,1-2H3,(H2,31,32,33)(H2,34,35,40)
• InChIKey: JWXOLXZYHPKDLX-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 126.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.69
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-methoxyphenyl]-3-phenylurea?

The IUPAC name of 1-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-3-phenylurea (CID 6539958) is 1-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-3-phenylurea.

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-methoxyphenyl]-3-phenylurea?

The canonical SMILES for 1-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-3-phenylurea is COc1cc(-c2nn(C3CCC(N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)Nc1ccccc1.

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

The InChIKey is JWXOLXZYHPKDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N9O2/c1-37-14-16-38(17-15-37)22-9-11-23(12-10-22)39-29-26(28(31)32-19-33-29)27(36-39)20-8-13-24(25(18-20)41-2)35-30(40)34-21-6-4-3-5-7-21/h3-8,13,18-19,22-23H,9-12,14-17H2,1-2H3,(H2,31,32,33)(H2,34,35,40).

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-methoxyphenyl]-3-phenylurea?

1-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-3-phenylurea has a molecular weight of 555.69 g/mol, XLogP of 4.46, 6 rotatable bonds, 3 hydrogen bond donors, and 9 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-methoxyphenyl]-3-phenylurea is sourced from PubChem (CID 6539958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).