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

C30H29FN6O3 — CID 118131285

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

3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)isochromen-1-one (PubChem CID 118131285) has the molecular formula C30H29FN6O3 and a molecular weight of 540.60 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-propan-2-yl-3,6-dihydro-2H-pyridin-5-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-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)isochromen-1-one
• PubChem CID: 118131285
• Molecular Formula: C30H29FN6O3
• Molecular Weight: 540.60 g/mol
• Exact Mass: 540.23
• IUPAC Name: 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)isochromen-1-one
• SMILES: CC(C)N1CCC=C(c2c(C(C)n3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)oc(=O)c3ccccc23)C1
• InChI: InChI=1S/C30H29FN6O3/c1-16(2)36-10-6-7-18(14-36)24-22-8-4-5-9-23(22)30(39)40-27(24)17(3)37-29-25(28(32)33-15-34-29)26(35-37)19-11-20(31)13-21(38)12-19/h4-5,7-9,11-13,15-17,38H,6,10,14H2,1-3H3,(H2,32,33,34)
• InChIKey: RLDYTPZLTRNEDJ-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 123.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.60
LogP ≤ 5	5.13
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-propan-2-yl-3,6-dihydro-2H-pyridin-5-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-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)isochromen-1-one (CID 118131285) is 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-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-propan-2-yl-3,6-dihydro-2H-pyridin-5-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-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)isochromen-1-one is CC(C)N1CCC=C(c2c(C(C)n3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)oc(=O)c3ccccc23)C1.

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

The InChIKey is RLDYTPZLTRNEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN6O3/c1-16(2)36-10-6-7-18(14-36)24-22-8-4-5-9-23(22)30(39)40-27(24)17(3)37-29-25(28(32)33-15-34-29)26(35-37)19-11-20(31)13-21(38)12-19/h4-5,7-9,11-13,15-17,38H,6,10,14H2,1-3H3,(H2,32,33,34).

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-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)isochromen-1-one?

3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)isochromen-1-one has a molecular weight of 540.60 g/mol, XLogP of 5.13, 5 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-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)isochromen-1-one is sourced from PubChem (CID 118131285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).