3-[1-[4-amino-3-[3-[[4-[4-[3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]methoxy]-5-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[1-[2-(dimethylamino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]isochromen-1-one

C65H62F2N14O8 — CID 144865849

About 3-[1-[4-amino-3-[3-[[4-[4-[3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]methoxy]-5-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[1-[2-(dimethylamino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]isochromen-1-one

3-[1-[4-amino-3-[3-[[4-[4-[3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]methoxy]-5-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[1-[2-(dimethylamino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]isochromen-1-one (PubChem CID 144865849) has the molecular formula C65H62F2N14O8 and a molecular weight of 1205.30 g/mol. Its IUPAC name is 3-[1-[4-amino-3-[3-[[4-[4-[3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]methoxy]-5-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[1-[2-(dimethylamino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]isochromen-1-one.

Molecular Properties

• Compound Name: 3-[1-[4-amino-3-[3-[[4-[4-[3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]methoxy]-5-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[1-[2-(dimethylamino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]isochromen-1-one
• PubChem CID: 144865849
• Molecular Formula: C65H62F2N14O8
• Molecular Weight: 1205.30 g/mol
• Exact Mass: 1204.48
• IUPAC Name: 3-[1-[4-amino-3-[3-[[4-[4-[3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]methoxy]-5-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[1-[2-(dimethylamino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]isochromen-1-one
• SMILES: CC(c1oc(=O)c2ccccc2c1C1=CCN(C(=O)CN(C)C)CC1)n1nc(-c2cc(F)cc(OCN3CCC(C(=O)N4CC=C(c5c(C(C)n6nc(-c7cc(O)cc(F)c7)c7c(N)ncnc76)oc(=O)c6ccccc56)CC4)CC3)c2)c2c(N)ncnc21
• InChI: InChI=1S/C65H62F2N14O8/c1-35(80-61-53(59(68)70-32-72-61)55(74-80)40-25-42(66)29-44(82)27-40)58-52(47-10-6-8-12-49(47)65(86)89-58)38-17-23-79(24-18-38)63(84)39-13-19-77(20-14-39)34-87-45-28-41(26-43(67)30-45)56-54-60(69)71-33-73-62(54)81(75-56)36(2)57-51(46-9-5-7-11-48(46)64(85)88-57)37-15-21-78(22-16-37)50(83)31-76(3)4/h5-12,15,17,25-30,32-33,35-36,39,82H,13-14,16,18-24,31,34H2,1-4H3,(H2,68,70,72)(H2,69,71,73)
• InChIKey: GDOJARKNFOEYIV-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 276.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1205.30
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-amino-3-[3-[[4-[4-[3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]methoxy]-5-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[1-[2-(dimethylamino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]isochromen-1-one?

The IUPAC name of 3-[1-[4-amino-3-[3-[[4-[4-[3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]methoxy]-5-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[1-[2-(dimethylamino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]isochromen-1-one (CID 144865849) is 3-[1-[4-amino-3-[3-[[4-[4-[3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]methoxy]-5-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[1-[2-(dimethylamino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]isochromen-1-one.

What is the SMILES notation for 3-[1-[4-amino-3-[3-[[4-[4-[3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]methoxy]-5-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[1-[2-(dimethylamino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]isochromen-1-one?

The canonical SMILES for 3-[1-[4-amino-3-[3-[[4-[4-[3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]methoxy]-5-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[1-[2-(dimethylamino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]isochromen-1-one is CC(c1oc(=O)c2ccccc2c1C1=CCN(C(=O)CN(C)C)CC1)n1nc(-c2cc(F)cc(OCN3CCC(C(=O)N4CC=C(c5c(C(C)n6nc(-c7cc(O)cc(F)c7)c7c(N)ncnc76)oc(=O)c6ccccc56)CC4)CC3)c2)c2c(N)ncnc21.

What is the InChIKey of 3-[1-[4-amino-3-[3-[[4-[4-[3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]methoxy]-5-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[1-[2-(dimethylamino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]isochromen-1-one?

The InChIKey is GDOJARKNFOEYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H62F2N14O8/c1-35(80-61-53(59(68)70-32-72-61)55(74-80)40-25-42(66)29-44(82)27-40)58-52(47-10-6-8-12-49(47)65(86)89-58)38-17-23-79(24-18-38)63(84)39-13-19-77(20-14-39)34-87-45-28-41(26-43(67)30-45)56-54-60(69)71-33-73-62(54)81(75-56)36(2)57-51(46-9-5-7-11-48(46)64(85)88-57)37-15-21-78(22-16-37)50(83)31-76(3)4/h5-12,15,17,25-30,32-33,35-36,39,82H,13-14,16,18-24,31,34H2,1-4H3,(H2,68,70,72)(H2,69,71,73).

What are the key properties of 3-[1-[4-amino-3-[3-[[4-[4-[3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]methoxy]-5-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[1-[2-(dimethylamino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]isochromen-1-one?

3-[1-[4-amino-3-[3-[[4-[4-[3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]methoxy]-5-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[1-[2-(dimethylamino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]isochromen-1-one has a molecular weight of 1205.30 g/mol, XLogP of 8.42, 14 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[4-amino-3-[3-[[4-[4-[3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]methoxy]-5-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[1-[2-(dimethylamino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]isochromen-1-one is sourced from PubChem (CID 144865849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).