3-[4-amino-1-[(1S)-1-[3-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

C32H32FN9O — CID 118581202

About 3-[4-amino-1-[(1S)-1-[3-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

3-[4-amino-1-[(1S)-1-[3-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 118581202) has the molecular formula C32H32FN9O and a molecular weight of 577.67 g/mol. Its IUPAC name is 3-[4-amino-1-[(1S)-1-[3-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.

Molecular Properties

• Compound Name: 3-[4-amino-1-[(1S)-1-[3-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
• PubChem CID: 118581202
• Molecular Formula: C32H32FN9O
• Molecular Weight: 577.67 g/mol
• Exact Mass: 577.27
• IUPAC Name: 3-[4-amino-1-[(1S)-1-[3-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
• SMILES: C[C@@H](c1cc2ccccn2c1-c1ccc(CN2CCN(C)CC2)cn1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
• InChI: InChI=1S/C32H32FN9O/c1-20(42-32-28(31(34)36-19-37-32)29(38-42)22-13-23(33)15-25(43)14-22)26-16-24-5-3-4-8-41(24)30(26)27-7-6-21(17-35-27)18-40-11-9-39(2)10-12-40/h3-8,13-17,19-20,43H,9-12,18H2,1-2H3,(H2,34,36,37)/t20-/m0/s1
• InChIKey: WGOFXIRSBXDCOB-FQEVSTJZSA-N
• XLogP: 4.59
• TPSA: 113.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.67
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[(1S)-1-[3-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?

The IUPAC name of 3-[4-amino-1-[(1S)-1-[3-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 118581202) is 3-[4-amino-1-[(1S)-1-[3-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.

What is the SMILES notation for 3-[4-amino-1-[(1S)-1-[3-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?

The canonical SMILES for 3-[4-amino-1-[(1S)-1-[3-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is C[C@@H](c1cc2ccccn2c1-c1ccc(CN2CCN(C)CC2)cn1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.

What is the InChIKey of 3-[4-amino-1-[(1S)-1-[3-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?

The InChIKey is WGOFXIRSBXDCOB-FQEVSTJZSA-N. The full InChI is InChI=1S/C32H32FN9O/c1-20(42-32-28(31(34)36-19-37-32)29(38-42)22-13-23(33)15-25(43)14-22)26-16-24-5-3-4-8-41(24)30(26)27-7-6-21(17-35-27)18-40-11-9-39(2)10-12-40/h3-8,13-17,19-20,43H,9-12,18H2,1-2H3,(H2,34,36,37)/t20-/m0/s1.

What are the key properties of 3-[4-amino-1-[(1S)-1-[3-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?

3-[4-amino-1-[(1S)-1-[3-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol has a molecular weight of 577.67 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-amino-1-[(1S)-1-[3-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is sourced from PubChem (CID 118581202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).