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

C30H29FN8O3 — CID 144980028

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

3-[4-amino-1-[[3-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-pyridinyl]indolizin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 144980028) has the molecular formula C30H29FN8O3 and a molecular weight of 568.61 g/mol. Its IUPAC name is 3-[4-amino-1-[[3-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-pyridinyl]indolizin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.

Molecular Properties

• Compound Name: 3-[4-amino-1-[[3-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-pyridinyl]indolizin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
• PubChem CID: 144980028
• Molecular Formula: C30H29FN8O3
• Molecular Weight: 568.61 g/mol
• Exact Mass: 568.23
• IUPAC Name: 3-[4-amino-1-[[3-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-pyridinyl]indolizin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
• SMILES: Nc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1cc2ccccn2c1-c1ccc(CN(CCO)CCO)cn1
• InChI: InChI=1S/C30H29FN8O3/c31-22-11-20(13-24(42)14-22)27-26-29(32)34-18-35-30(26)39(36-27)17-21-12-23-3-1-2-6-38(23)28(21)25-5-4-19(15-33-25)16-37(7-9-40)8-10-41/h1-6,11-15,18,40-42H,7-10,16-17H2,(H2,32,34,35)
• InChIKey: SXTWTSBJKIGECS-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 150.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.61
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 3-[4-amino-1-[[3-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-pyridinyl]indolizin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 144980028) is 3-[4-amino-1-[[3-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-pyridinyl]indolizin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.

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

The canonical SMILES for 3-[4-amino-1-[[3-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-pyridinyl]indolizin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is Nc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1cc2ccccn2c1-c1ccc(CN(CCO)CCO)cn1.

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

The InChIKey is SXTWTSBJKIGECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN8O3/c31-22-11-20(13-24(42)14-22)27-26-29(32)34-18-35-30(26)39(36-27)17-21-12-23-3-1-2-6-38(23)28(21)25-5-4-19(15-33-25)16-37(7-9-40)8-10-41/h1-6,11-15,18,40-42H,7-10,16-17H2,(H2,32,34,35).

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

3-[4-amino-1-[[3-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-pyridinyl]indolizin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol has a molecular weight of 568.61 g/mol, XLogP of 3.07, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-amino-1-[[3-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-pyridinyl]indolizin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is sourced from PubChem (CID 144980028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).