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

C35H38FN7O3 — CID 118131222

About 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[1-(1-propan-2-ylpiperidin-4-yl)-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-(1-propan-2-ylpiperidin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]isochromen-1-one (PubChem CID 118131222) has the molecular formula C35H38FN7O3 and a molecular weight of 623.73 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-(1-propan-2-ylpiperidin-4-yl)-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-(1-propan-2-ylpiperidin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]isochromen-1-one
• PubChem CID: 118131222
• Molecular Formula: C35H38FN7O3
• Molecular Weight: 623.73 g/mol
• Exact Mass: 623.30
• IUPAC Name: 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[1-(1-propan-2-ylpiperidin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]isochromen-1-one
• SMILES: CC(C)N1CCC(N2CC=C(c3c(C(C)n4nc(-c5cc(O)cc(F)c5)c5c(N)ncnc54)oc(=O)c4ccccc34)CC2)CC1
• InChI: InChI=1S/C35H38FN7O3/c1-20(2)41-14-10-25(11-15-41)42-12-8-22(9-13-42)29-27-6-4-5-7-28(27)35(45)46-32(29)21(3)43-34-30(33(37)38-19-39-34)31(40-43)23-16-24(36)18-26(44)17-23/h4-8,16-21,25,44H,9-15H2,1-3H3,(H2,37,38,39)
• InChIKey: KKHBHZOSMQIAEM-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 126.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.73
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-(1-propan-2-ylpiperidin-4-yl)-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-(1-propan-2-ylpiperidin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]isochromen-1-one (CID 118131222) is 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[1-(1-propan-2-ylpiperidin-4-yl)-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-(1-propan-2-ylpiperidin-4-yl)-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-(1-propan-2-ylpiperidin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]isochromen-1-one is CC(C)N1CCC(N2CC=C(c3c(C(C)n4nc(-c5cc(O)cc(F)c5)c5c(N)ncnc54)oc(=O)c4ccccc34)CC2)CC1.

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

The InChIKey is KKHBHZOSMQIAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38FN7O3/c1-20(2)41-14-10-25(11-15-41)42-12-8-22(9-13-42)29-27-6-4-5-7-28(27)35(45)46-32(29)21(3)43-34-30(33(37)38-19-39-34)31(40-43)23-16-24(36)18-26(44)17-23/h4-8,16-21,25,44H,9-15H2,1-3H3,(H2,37,38,39).

What are the key properties of 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[1-(1-propan-2-ylpiperidin-4-yl)-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-(1-propan-2-ylpiperidin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]isochromen-1-one has a molecular weight of 623.73 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 10 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-(1-propan-2-ylpiperidin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]isochromen-1-one is sourced from PubChem (CID 118131222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).