methyl 2-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]anilino]-1,3-benzoxazole-7-carboxylate

C31H35N9O3 — CID 52942861

About methyl 2-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]anilino]-1,3-benzoxazole-7-carboxylate

methyl 2-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]anilino]-1,3-benzoxazole-7-carboxylate (PubChem CID 52942861) has the molecular formula C31H35N9O3 and a molecular weight of 581.68 g/mol. Its IUPAC name is methyl 2-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]anilino]-1,3-benzoxazole-7-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]anilino]-1,3-benzoxazole-7-carboxylate
• PubChem CID: 52942861
• Molecular Formula: C31H35N9O3
• Molecular Weight: 581.68 g/mol
• Exact Mass: 581.29
• IUPAC Name: methyl 2-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]anilino]-1,3-benzoxazole-7-carboxylate
• SMILES: COC(=O)c1cccc2nc(Nc3ccc(-c4nn(C5CCC(N6CCN(C)CC6)CC5)c5ncnc(N)c45)cc3)oc12
• InChI: InChI=1S/C31H35N9O3/c1-38-14-16-39(17-15-38)21-10-12-22(13-11-21)40-29-25(28(32)33-18-34-29)26(37-40)19-6-8-20(9-7-19)35-31-36-24-5-3-4-23(27(24)43-31)30(41)42-2/h3-9,18,21-22H,10-17H2,1-2H3,(H,35,36)(H2,32,33,34)
• InChIKey: UEEHYZFGGLKQIU-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 140.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.68
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]anilino]-1,3-benzoxazole-7-carboxylate?

The IUPAC name of methyl 2-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]anilino]-1,3-benzoxazole-7-carboxylate (CID 52942861) is methyl 2-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]anilino]-1,3-benzoxazole-7-carboxylate.

What is the SMILES notation for methyl 2-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]anilino]-1,3-benzoxazole-7-carboxylate?

The canonical SMILES for methyl 2-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]anilino]-1,3-benzoxazole-7-carboxylate is COC(=O)c1cccc2nc(Nc3ccc(-c4nn(C5CCC(N6CCN(C)CC6)CC5)c5ncnc(N)c45)cc3)oc12.

What is the InChIKey of methyl 2-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]anilino]-1,3-benzoxazole-7-carboxylate?

The InChIKey is UEEHYZFGGLKQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N9O3/c1-38-14-16-39(17-15-38)21-10-12-22(13-11-21)40-29-25(28(32)33-18-34-29)26(37-40)19-6-8-20(9-7-19)35-31-36-24-5-3-4-23(27(24)43-31)30(41)42-2/h3-9,18,21-22H,10-17H2,1-2H3,(H,35,36)(H2,32,33,34).

What are the key properties of methyl 2-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]anilino]-1,3-benzoxazole-7-carboxylate?

methyl 2-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]anilino]-1,3-benzoxazole-7-carboxylate has a molecular weight of 581.68 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]anilino]-1,3-benzoxazole-7-carboxylate is sourced from PubChem (CID 52942861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).