3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(6-benzyl-1,2,3,6-tetrahydropyridin-4-yl)isochromen-1-one

C34H29FN6O3 — CID 118165132

About 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(6-benzyl-1,2,3,6-tetrahydropyridin-4-yl)isochromen-1-one

3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(6-benzyl-1,2,3,6-tetrahydropyridin-4-yl)isochromen-1-one (PubChem CID 118165132) has the molecular formula C34H29FN6O3 and a molecular weight of 588.64 g/mol. Its IUPAC name is 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(6-benzyl-1,2,3,6-tetrahydropyridin-4-yl)isochromen-1-one.

Molecular Properties

• Compound Name: 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(6-benzyl-1,2,3,6-tetrahydropyridin-4-yl)isochromen-1-one
• PubChem CID: 118165132
• Molecular Formula: C34H29FN6O3
• Molecular Weight: 588.64 g/mol
• Exact Mass: 588.23
• IUPAC Name: 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(6-benzyl-1,2,3,6-tetrahydropyridin-4-yl)isochromen-1-one
• SMILES: CC(c1oc(=O)c2ccccc2c1C1=CC(Cc2ccccc2)NCC1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
• InChI: InChI=1S/C34H29FN6O3/c1-19(41-33-29(32(36)38-18-39-33)30(40-41)22-14-23(35)17-25(42)16-22)31-28(26-9-5-6-10-27(26)34(43)44-31)21-11-12-37-24(15-21)13-20-7-3-2-4-8-20/h2-10,14-19,24,37,42H,11-13H2,1H3,(H2,36,38,39)
• InChIKey: CCHJYEKHVOLITK-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 132.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.64
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(6-benzyl-1,2,3,6-tetrahydropyridin-4-yl)isochromen-1-one?

The IUPAC name of 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(6-benzyl-1,2,3,6-tetrahydropyridin-4-yl)isochromen-1-one (CID 118165132) is 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(6-benzyl-1,2,3,6-tetrahydropyridin-4-yl)isochromen-1-one.

What is the SMILES notation for 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(6-benzyl-1,2,3,6-tetrahydropyridin-4-yl)isochromen-1-one?

The canonical SMILES for 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(6-benzyl-1,2,3,6-tetrahydropyridin-4-yl)isochromen-1-one is CC(c1oc(=O)c2ccccc2c1C1=CC(Cc2ccccc2)NCC1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.

What is the InChIKey of 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(6-benzyl-1,2,3,6-tetrahydropyridin-4-yl)isochromen-1-one?

The InChIKey is CCHJYEKHVOLITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29FN6O3/c1-19(41-33-29(32(36)38-18-39-33)30(40-41)22-14-23(35)17-25(42)16-22)31-28(26-9-5-6-10-27(26)34(43)44-31)21-11-12-37-24(15-21)13-20-7-3-2-4-8-20/h2-10,14-19,24,37,42H,11-13H2,1H3,(H2,36,38,39).

What are the key properties of 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(6-benzyl-1,2,3,6-tetrahydropyridin-4-yl)isochromen-1-one?

3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(6-benzyl-1,2,3,6-tetrahydropyridin-4-yl)isochromen-1-one has a molecular weight of 588.64 g/mol, XLogP of 5.62, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(6-benzyl-1,2,3,6-tetrahydropyridin-4-yl)isochromen-1-one is sourced from PubChem (CID 118165132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).