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

C29H32FN9S — CID 20817078

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

N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-1,3-benzothiazol-2-amine (PubChem CID 20817078) has the molecular formula C29H32FN9S and a molecular weight of 557.70 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]-1,3-benzothiazol-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]-1,3-benzothiazol-2-amine
• PubChem CID: 20817078
• Molecular Formula: C29H32FN9S
• Molecular Weight: 557.70 g/mol
• Exact Mass: 557.25
• IUPAC Name: N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-1,3-benzothiazol-2-amine
• SMILES: CN1CCN(C2CCC(n3nc(-c4ccc(Nc5nc6ccccc6s5)c(F)c4)c4c(N)ncnc43)CC2)CC1
• InChI: InChI=1S/C29H32FN9S/c1-37-12-14-38(15-13-37)19-7-9-20(10-8-19)39-28-25(27(31)32-17-33-28)26(36-39)18-6-11-22(21(30)16-18)34-29-35-23-4-2-3-5-24(23)40-29/h2-6,11,16-17,19-20H,7-10,12-15H2,1H3,(H,34,35)(H2,31,32,33)
• InChIKey: ZSIXBYDLMQXVAT-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 101.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.70
LogP ≤ 5	5.30
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]-1,3-benzothiazol-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]-1,3-benzothiazol-2-amine (CID 20817078) is N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-1,3-benzothiazol-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]-1,3-benzothiazol-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]-1,3-benzothiazol-2-amine is CN1CCN(C2CCC(n3nc(-c4ccc(Nc5nc6ccccc6s5)c(F)c4)c4c(N)ncnc43)CC2)CC1.

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]-1,3-benzothiazol-2-amine?

The InChIKey is ZSIXBYDLMQXVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN9S/c1-37-12-14-38(15-13-37)19-7-9-20(10-8-19)39-28-25(27(31)32-17-33-28)26(36-39)18-6-11-22(21(30)16-18)34-29-35-23-4-2-3-5-24(23)40-29/h2-6,11,16-17,19-20H,7-10,12-15H2,1H3,(H,34,35)(H2,31,32,33).

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]-1,3-benzothiazol-2-amine?

N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-1,3-benzothiazol-2-amine has a molecular weight of 557.70 g/mol, XLogP of 5.30, 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]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 20817078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).