3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)isochromen-1-one

C28H25FN6O3 — CID 118131317

About 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)isochromen-1-one

3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)isochromen-1-one (PubChem CID 118131317) has the molecular formula C28H25FN6O3 and a molecular weight of 512.55 g/mol. Its IUPAC name is 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-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-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)isochromen-1-one
• PubChem CID: 118131317
• Molecular Formula: C28H25FN6O3
• Molecular Weight: 512.55 g/mol
• Exact Mass: 512.20
• IUPAC Name: 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)isochromen-1-one
• SMILES: CC(c1oc(=O)c2ccccc2c1C1=CCN(C)CC1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
• InChI: InChI=1S/C28H25FN6O3/c1-15(25-22(16-7-9-34(2)10-8-16)20-5-3-4-6-21(20)28(37)38-25)35-27-23(26(30)31-14-32-27)24(33-35)17-11-18(29)13-19(36)12-17/h3-7,11-15,36H,8-10H2,1-2H3,(H2,30,31,32)
• InChIKey: QKJLXHNKHNDHAP-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 123.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.55
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
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-(1-methyl-3,6-dihydro-2H-pyridin-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-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)isochromen-1-one (CID 118131317) is 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-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-(1-methyl-3,6-dihydro-2H-pyridin-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-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)isochromen-1-one is CC(c1oc(=O)c2ccccc2c1C1=CCN(C)CC1)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-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)isochromen-1-one?

The InChIKey is QKJLXHNKHNDHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN6O3/c1-15(25-22(16-7-9-34(2)10-8-16)20-5-3-4-6-21(20)28(37)38-25)35-27-23(26(30)31-14-32-27)24(33-35)17-11-18(29)13-19(36)12-17/h3-7,11-15,36H,8-10H2,1-2H3,(H2,30,31,32).

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

3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)isochromen-1-one has a molecular weight of 512.55 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 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-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)isochromen-1-one is sourced from PubChem (CID 118131317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).