N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-6-yl]-2-fluorophenyl]-1,3-benzoxazol-2-amine

C29H32FN9O — CID 91007952

About N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-6-yl]-2-fluorophenyl]-1,3-benzoxazol-2-amine

N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-6-yl]-2-fluorophenyl]-1,3-benzoxazol-2-amine (PubChem CID 91007952) has the molecular formula C29H32FN9O and a molecular weight of 541.64 g/mol. Its IUPAC name is N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-6-yl]-2-fluorophenyl]-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-6-yl]-2-fluorophenyl]-1,3-benzoxazol-2-amine
• PubChem CID: 91007952
• Molecular Formula: C29H32FN9O
• Molecular Weight: 541.64 g/mol
• Exact Mass: 541.27
• IUPAC Name: N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-6-yl]-2-fluorophenyl]-1,3-benzoxazol-2-amine
• SMILES: CN1CCN(C2CCC(n3ncc4c(N)nc(-c5ccc(Nc6nc7ccccc7o6)c(F)c5)nc43)CC2)CC1
• InChI: InChI=1S/C29H32FN9O/c1-37-12-14-38(15-13-37)19-7-9-20(10-8-19)39-28-21(17-32-39)26(31)35-27(36-28)18-6-11-23(22(30)16-18)33-29-34-24-4-2-3-5-25(24)40-29/h2-6,11,16-17,19-20H,7-10,12-15H2,1H3,(H,33,34)(H2,31,35,36)
• InChIKey: YFYCOWMTEBDZPN-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 114.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.64
LogP ≤ 5	4.83
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-6-yl]-2-fluorophenyl]-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-6-yl]-2-fluorophenyl]-1,3-benzoxazol-2-amine (CID 91007952) is N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-6-yl]-2-fluorophenyl]-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-6-yl]-2-fluorophenyl]-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-6-yl]-2-fluorophenyl]-1,3-benzoxazol-2-amine is CN1CCN(C2CCC(n3ncc4c(N)nc(-c5ccc(Nc6nc7ccccc7o6)c(F)c5)nc43)CC2)CC1.

What is the InChIKey of N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-6-yl]-2-fluorophenyl]-1,3-benzoxazol-2-amine?

The InChIKey is YFYCOWMTEBDZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN9O/c1-37-12-14-38(15-13-37)19-7-9-20(10-8-19)39-28-21(17-32-39)26(31)35-27(36-28)18-6-11-23(22(30)16-18)33-29-34-24-4-2-3-5-25(24)40-29/h2-6,11,16-17,19-20H,7-10,12-15H2,1H3,(H,33,34)(H2,31,35,36).

What are the key properties of N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-6-yl]-2-fluorophenyl]-1,3-benzoxazol-2-amine?

N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-6-yl]-2-fluorophenyl]-1,3-benzoxazol-2-amine has a molecular weight of 541.64 g/mol, XLogP of 4.83, 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-6-yl]-2-fluorophenyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 91007952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).