1-[(3R)-3-[4-amino-3-[6-(2-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[5-[[5-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]oxy]-2-chlorophenyl]prop-2-en-1-one

C48H42ClFN14O4 — CID 134531617

About 1-[(3R)-3-[4-amino-3-[6-(2-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[5-[[5-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]oxy]-2-chlorophenyl]prop-2-en-1-one

1-[(3R)-3-[4-amino-3-[6-(2-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[5-[[5-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]oxy]-2-chlorophenyl]prop-2-en-1-one (PubChem CID 134531617) has the molecular formula C48H42ClFN14O4 and a molecular weight of 933.41 g/mol. Its IUPAC name is 1-[(3R)-3-[4-amino-3-[6-(2-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[5-[[5-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]oxy]-2-chlorophenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-[4-amino-3-[6-(2-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[5-[[5-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]oxy]-2-chlorophenyl]prop-2-en-1-one
• PubChem CID: 134531617
• Molecular Formula: C48H42ClFN14O4
• Molecular Weight: 933.41 g/mol
• Exact Mass: 932.32
• IUPAC Name: 1-[(3R)-3-[4-amino-3-[6-(2-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[5-[[5-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]oxy]-2-chlorophenyl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc(Cl)c(C(=C)C(=O)N5CCC[C@@H](n6nc(-c7ccc(Oc8ccccc8F)nc7)c7c(N)ncnc76)C5)c4)nc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C48H42ClFN14O4/c1-3-39(65)61-18-6-8-30(23-61)63-46-40(44(51)55-25-57-46)42(59-63)28-12-16-37(53-21-28)67-32-14-15-34(49)33(20-32)27(2)48(66)62-19-7-9-31(24-62)64-47-41(45(52)56-26-58-47)43(60-64)29-13-17-38(54-22-29)68-36-11-5-4-10-35(36)50/h3-5,10-17,20-22,25-26,30-31H,1-2,6-9,18-19,23-24H2,(H2,51,55,57)(H2,52,56,58)/t30-,31-/m1/s1
• InChIKey: JLWFNKXIOWANCF-FIRIVFDPSA-N
• XLogP: 7.86
• TPSA: 224.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	933.41
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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-[6-(2-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[5-[[5-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]oxy]-2-chlorophenyl]prop-2-en-1-one?

The IUPAC name of 1-[(3R)-3-[4-amino-3-[6-(2-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[5-[[5-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]oxy]-2-chlorophenyl]prop-2-en-1-one (CID 134531617) is 1-[(3R)-3-[4-amino-3-[6-(2-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[5-[[5-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]oxy]-2-chlorophenyl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3R)-3-[4-amino-3-[6-(2-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[5-[[5-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]oxy]-2-chlorophenyl]prop-2-en-1-one?

The canonical SMILES for 1-[(3R)-3-[4-amino-3-[6-(2-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[5-[[5-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]oxy]-2-chlorophenyl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc(Cl)c(C(=C)C(=O)N5CCC[C@@H](n6nc(-c7ccc(Oc8ccccc8F)nc7)c7c(N)ncnc76)C5)c4)nc3)c3c(N)ncnc32)C1.

What is the InChIKey of 1-[(3R)-3-[4-amino-3-[6-(2-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[5-[[5-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]oxy]-2-chlorophenyl]prop-2-en-1-one?

The InChIKey is JLWFNKXIOWANCF-FIRIVFDPSA-N. The full InChI is InChI=1S/C48H42ClFN14O4/c1-3-39(65)61-18-6-8-30(23-61)63-46-40(44(51)55-25-57-46)42(59-63)28-12-16-37(53-21-28)67-32-14-15-34(49)33(20-32)27(2)48(66)62-19-7-9-31(24-62)64-47-41(45(52)56-26-58-47)43(60-64)29-13-17-38(54-22-29)68-36-11-5-4-10-35(36)50/h3-5,10-17,20-22,25-26,30-31H,1-2,6-9,18-19,23-24H2,(H2,51,55,57)(H2,52,56,58)/t30-,31-/m1/s1.

What are the key properties of 1-[(3R)-3-[4-amino-3-[6-(2-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[5-[[5-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]oxy]-2-chlorophenyl]prop-2-en-1-one?

1-[(3R)-3-[4-amino-3-[6-(2-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[5-[[5-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]oxy]-2-chlorophenyl]prop-2-en-1-one has a molecular weight of 933.41 g/mol, XLogP of 7.86, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[4-amino-3-[6-(2-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[5-[[5-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]oxy]-2-chlorophenyl]prop-2-en-1-one is sourced from PubChem (CID 134531617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).