1-[(3R)-3-[4-amino-3-(3-chloro-4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[3-chloro-4-[(6-methyl-3-pyridinyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

C71H70Cl3FN20O5 — CID 159026309

About 1-[(3R)-3-[4-amino-3-(3-chloro-4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[3-chloro-4-[(6-methyl-3-pyridinyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[4-amino-3-(3-chloro-4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[3-chloro-4-[(6-methyl-3-pyridinyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 159026309) has the molecular formula C71H70Cl3FN20O5 and a molecular weight of 1408.83 g/mol. Its IUPAC name is 1-[(3R)-3-[4-amino-3-(3-chloro-4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[3-chloro-4-[(6-methyl-3-pyridinyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-[4-amino-3-(3-chloro-4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[3-chloro-4-[(6-methyl-3-pyridinyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 159026309
• Molecular Formula: C71H70Cl3FN20O5
• Molecular Weight: 1408.83 g/mol
• Exact Mass: 1406.49
• IUPAC Name: 1-[(3R)-3-[4-amino-3-(3-chloro-4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[3-chloro-4-[(6-methyl-3-pyridinyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(F)c(Cl)c3)c3c(N)ncnc32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4ccc(C)nc4)c(Cl)c3)c3c(N)ncnc32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4cccc(C)n4)c(Cl)c3)c3c(N)ncnc32)C1
• InChI: InChI=1S/2C26H26ClN7O2.C19H18ClFN6O/c1-3-22(35)33-11-5-8-19(13-33)34-26-23(25(28)29-15-30-26)24(32-34)17-9-10-21(20(27)12-17)36-14-18-7-4-6-16(2)31-18;1-3-22(35)33-10-4-5-19(13-33)34-26-23(25(28)30-15-31-26)24(32-34)18-8-9-21(20(27)11-18)36-14-17-7-6-16(2)29-12-17;1-2-15(28)26-7-3-4-12(9-26)27-19-16(18(22)23-10-24-19)17(25-27)11-5-6-14(21)13(20)8-11/h3-4,6-7,9-10,12,15,19H,1,5,8,11,13-14H2,2H3,(H2,28,29,30);3,6-9,11-12,15,19H,1,4-5,10,13-14H2,2H3,(H2,28,30,31);2,5-6,8,10,12H,1,3-4,7,9H2,(H2,22,23,24)/t2*19-;12-/m111/s1
• InChIKey: JUHZLNNCHNLFDJ-WBTDSWIWSA-N
• XLogP: 11.94
• TPSA: 314.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1408.83
LogP ≤ 5	11.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[4-amino-3-(3-chloro-4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[3-chloro-4-[(6-methyl-3-pyridinyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3R)-3-[4-amino-3-(3-chloro-4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[3-chloro-4-[(6-methyl-3-pyridinyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 159026309) is 1-[(3R)-3-[4-amino-3-(3-chloro-4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[3-chloro-4-[(6-methyl-3-pyridinyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3R)-3-[4-amino-3-(3-chloro-4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[3-chloro-4-[(6-methyl-3-pyridinyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3R)-3-[4-amino-3-(3-chloro-4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[3-chloro-4-[(6-methyl-3-pyridinyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(F)c(Cl)c3)c3c(N)ncnc32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4ccc(C)nc4)c(Cl)c3)c3c(N)ncnc32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4cccc(C)n4)c(Cl)c3)c3c(N)ncnc32)C1.

What is the InChIKey of 1-[(3R)-3-[4-amino-3-(3-chloro-4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[3-chloro-4-[(6-methyl-3-pyridinyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is JUHZLNNCHNLFDJ-WBTDSWIWSA-N. The full InChI is InChI=1S/2C26H26ClN7O2.C19H18ClFN6O/c1-3-22(35)33-11-5-8-19(13-33)34-26-23(25(28)29-15-30-26)24(32-34)17-9-10-21(20(27)12-17)36-14-18-7-4-6-16(2)31-18;1-3-22(35)33-10-4-5-19(13-33)34-26-23(25(28)30-15-31-26)24(32-34)18-8-9-21(20(27)11-18)36-14-17-7-6-16(2)29-12-17;1-2-15(28)26-7-3-4-12(9-26)27-19-16(18(22)23-10-24-19)17(25-27)11-5-6-14(21)13(20)8-11/h3-4,6-7,9-10,12,15,19H,1,5,8,11,13-14H2,2H3,(H2,28,29,30);3,6-9,11-12,15,19H,1,4-5,10,13-14H2,2H3,(H2,28,30,31);2,5-6,8,10,12H,1,3-4,7,9H2,(H2,22,23,24)/t2*19-;12-/m111/s1.

What are the key properties of 1-[(3R)-3-[4-amino-3-(3-chloro-4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[3-chloro-4-[(6-methyl-3-pyridinyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

1-[(3R)-3-[4-amino-3-(3-chloro-4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[3-chloro-4-[(6-methyl-3-pyridinyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 1408.83 g/mol, XLogP of 11.94, 15 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[4-amino-3-(3-chloro-4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[3-chloro-4-[(6-methyl-3-pyridinyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 159026309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).