N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine

C31H36FN9O — CID 20817080

About N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine

N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine (PubChem CID 20817080) has the molecular formula C31H36FN9O and a molecular weight of 569.69 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-fluorophenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine.

Molecular Properties

• Compound Name: N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine
• PubChem CID: 20817080
• Molecular Formula: C31H36FN9O
• Molecular Weight: 569.69 g/mol
• Exact Mass: 569.30
• IUPAC Name: N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine
• SMILES: Cc1cc(C)c2oc(Nc3ccc(-c4nn(C5CCC(N6CCN(C)CC6)CC5)c5ncnc(N)c45)cc3F)nc2c1
• InChI: InChI=1S/C31H36FN9O/c1-18-14-19(2)28-25(15-18)37-31(42-28)36-24-9-4-20(16-23(24)32)27-26-29(33)34-17-35-30(26)41(38-27)22-7-5-21(6-8-22)40-12-10-39(3)11-13-40/h4,9,14-17,21-22H,5-8,10-13H2,1-3H3,(H,36,37)(H2,33,34,35)
• InChIKey: BCCBBFDXEPUOFF-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 114.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.69
LogP ≤ 5	5.45
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-fluorophenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine?

The IUPAC name of N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine (CID 20817080) is N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine.

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-fluorophenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine?

The canonical SMILES for N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine is Cc1cc(C)c2oc(Nc3ccc(-c4nn(C5CCC(N6CCN(C)CC6)CC5)c5ncnc(N)c45)cc3F)nc2c1.

What is the InChIKey of N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine?

The InChIKey is BCCBBFDXEPUOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN9O/c1-18-14-19(2)28-25(15-18)37-31(42-28)36-24-9-4-20(16-23(24)32)27-26-29(33)34-17-35-30(26)41(38-27)22-7-5-21(6-8-22)40-12-10-39(3)11-13-40/h4,9,14-17,21-22H,5-8,10-13H2,1-3H3,(H,36,37)(H2,33,34,35).

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-fluorophenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine?

N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine has a molecular weight of 569.69 g/mol, XLogP of 5.45, 5 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-fluorophenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine is sourced from PubChem (CID 20817080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).