acetic acid;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-6-(trifluoromethyl)-1,2-benzoxazol-3-amine

C32H36F3N9O3 — CID 69204709

About acetic acid;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-6-(trifluoromethyl)-1,2-benzoxazol-3-amine

acetic acid;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-6-(trifluoromethyl)-1,2-benzoxazol-3-amine (PubChem CID 69204709) has the molecular formula C32H36F3N9O3 and a molecular weight of 651.69 g/mol. Its IUPAC name is acetic acid;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-6-(trifluoromethyl)-1,2-benzoxazol-3-amine.

Molecular Properties

• Compound Name: acetic acid;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-6-(trifluoromethyl)-1,2-benzoxazol-3-amine
• PubChem CID: 69204709
• Molecular Formula: C32H36F3N9O3
• Molecular Weight: 651.69 g/mol
• Exact Mass: 651.29
• IUPAC Name: acetic acid;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-6-(trifluoromethyl)-1,2-benzoxazol-3-amine
• SMILES: CC(=O)O.CN1CCN(C2CCC(n3nc(-c4ccc(Nc5noc6cc(C(F)(F)F)ccc56)cc4)c4c(N)ncnc43)CC2)CC1
• InChI: InChI=1S/C30H32F3N9O.C2H4O2/c1-40-12-14-41(15-13-40)21-7-9-22(10-8-21)42-29-25(27(34)35-17-36-29)26(38-42)18-2-5-20(6-3-18)37-28-23-11-4-19(30(31,32)33)16-24(23)43-39-28;1-2(3)4/h2-6,11,16-17,21-22H,7-10,12-15H2,1H3,(H,37,39)(H2,34,35,36);1H3,(H,3,4)
• InChIKey: STEIVPVLCFDEIH-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 151.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	651.69
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of acetic acid;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-6-(trifluoromethyl)-1,2-benzoxazol-3-amine?

The IUPAC name of acetic acid;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-6-(trifluoromethyl)-1,2-benzoxazol-3-amine (CID 69204709) is acetic acid;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-6-(trifluoromethyl)-1,2-benzoxazol-3-amine.

What is the SMILES notation for acetic acid;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-6-(trifluoromethyl)-1,2-benzoxazol-3-amine?

The canonical SMILES for acetic acid;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-6-(trifluoromethyl)-1,2-benzoxazol-3-amine is CC(=O)O.CN1CCN(C2CCC(n3nc(-c4ccc(Nc5noc6cc(C(F)(F)F)ccc56)cc4)c4c(N)ncnc43)CC2)CC1.

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

The InChIKey is STEIVPVLCFDEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N9O.C2H4O2/c1-40-12-14-41(15-13-40)21-7-9-22(10-8-21)42-29-25(27(34)35-17-36-29)26(38-42)18-2-5-20(6-3-18)37-28-23-11-4-19(30(31,32)33)16-24(23)43-39-28;1-2(3)4/h2-6,11,16-17,21-22H,7-10,12-15H2,1H3,(H,37,39)(H2,34,35,36);1H3,(H,3,4).

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

acetic acid;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-6-(trifluoromethyl)-1,2-benzoxazol-3-amine has a molecular weight of 651.69 g/mol, XLogP of 5.80, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-6-(trifluoromethyl)-1,2-benzoxazol-3-amine is sourced from PubChem (CID 69204709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).