tert-butyl 4-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C31H32FN7O3 — CID 118572956

About tert-butyl 4-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 118572956) has the molecular formula C31H32FN7O3 and a molecular weight of 569.64 g/mol. Its IUPAC name is tert-butyl 4-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 118572956
• Molecular Formula: C31H32FN7O3
• Molecular Weight: 569.64 g/mol
• Exact Mass: 569.26
• IUPAC Name: tert-butyl 4-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CC(c1cc2ccccn2c1C1=CCN(C(=O)OC(C)(C)C)CC1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
• InChI: InChI=1S/C31H32FN7O3/c1-18(39-29-25(28(33)34-17-35-29)26(36-39)20-13-21(32)15-23(40)14-20)24-16-22-7-5-6-10-38(22)27(24)19-8-11-37(12-9-19)30(41)42-31(2,3)4/h5-8,10,13-18,40H,9,11-12H2,1-4H3,(H2,33,34,35)
• InChIKey: SRNAQWNVJNKDDR-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 123.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.64
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 118572956) is tert-butyl 4-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(c1cc2ccccn2c1C1=CCN(C(=O)OC(C)(C)C)CC1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.

What is the InChIKey of tert-butyl 4-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is SRNAQWNVJNKDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN7O3/c1-18(39-29-25(28(33)34-17-35-29)26(36-39)20-13-21(32)15-23(40)14-20)24-16-22-7-5-6-10-38(22)27(24)19-8-11-37(12-9-19)30(41)42-31(2,3)4/h5-8,10,13-18,40H,9,11-12H2,1-4H3,(H2,33,34,35).

What are the key properties of tert-butyl 4-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 4-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 569.64 g/mol, XLogP of 5.81, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 118572956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).