(E)-3-[2-[[5-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-2-pyridinyl]oxy]phenyl]-1-[(3R)-3-[4-amino-3-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

C49H42F4N14O4 — CID 134531646

About (E)-3-[2-[[5-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-2-pyridinyl]oxy]phenyl]-1-[(3R)-3-[4-amino-3-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

(E)-3-[2-[[5-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-2-pyridinyl]oxy]phenyl]-1-[(3R)-3-[4-amino-3-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 134531646) has the molecular formula C49H42F4N14O4 and a molecular weight of 966.96 g/mol. Its IUPAC name is (E)-3-[2-[[5-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-2-pyridinyl]oxy]phenyl]-1-[(3R)-3-[4-amino-3-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[2-[[5-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-2-pyridinyl]oxy]phenyl]-1-[(3R)-3-[4-amino-3-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 134531646
• Molecular Formula: C49H42F4N14O4
• Molecular Weight: 966.96 g/mol
• Exact Mass: 966.34
• IUPAC Name: (E)-3-[2-[[5-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-2-pyridinyl]oxy]phenyl]-1-[(3R)-3-[4-amino-3-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC[C@@H](n2nc(-c3cnc(Oc4ccccc4/C=C/C(=O)N4CCC[C@@H](n5nc(-c6ccc(Oc7ccc(C(F)(F)F)cc7)nc6)c6c(N)ncnc65)C4)cc3F)c3c(N)ncnc32)C1
• InChI: InChI=1S/C49H42F4N14O4/c1-2-39(68)64-19-5-8-31(24-64)67-48-42(46(55)59-27-61-48)44(63-67)34-23-57-38(21-35(34)50)71-36-10-4-3-7-28(36)12-18-40(69)65-20-6-9-32(25-65)66-47-41(45(54)58-26-60-47)43(62-66)29-11-17-37(56-22-29)70-33-15-13-30(14-16-33)49(51,52)53/h2-4,7,10-18,21-23,26-27,31-32H,1,5-6,8-9,19-20,24-25H2,(H2,54,58,60)(H2,55,59,61)/b18-12+/t31-,32-/m1/s1
• InChIKey: NGCQSADXWMVLBF-OYANKVEGSA-N
• XLogP: 8.22
• TPSA: 224.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.96
LogP ≤ 5	8.22
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 (E)-3-[2-[[5-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-2-pyridinyl]oxy]phenyl]-1-[(3R)-3-[4-amino-3-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-[2-[[5-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-2-pyridinyl]oxy]phenyl]-1-[(3R)-3-[4-amino-3-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 134531646) is (E)-3-[2-[[5-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-2-pyridinyl]oxy]phenyl]-1-[(3R)-3-[4-amino-3-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for (E)-3-[2-[[5-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-2-pyridinyl]oxy]phenyl]-1-[(3R)-3-[4-amino-3-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](n2nc(-c3cnc(Oc4ccccc4/C=C/C(=O)N4CCC[C@@H](n5nc(-c6ccc(Oc7ccc(C(F)(F)F)cc7)nc6)c6c(N)ncnc65)C4)cc3F)c3c(N)ncnc32)C1.

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

The InChIKey is NGCQSADXWMVLBF-OYANKVEGSA-N. The full InChI is InChI=1S/C49H42F4N14O4/c1-2-39(68)64-19-5-8-31(24-64)67-48-42(46(55)59-27-61-48)44(63-67)34-23-57-38(21-35(34)50)71-36-10-4-3-7-28(36)12-18-40(69)65-20-6-9-32(25-65)66-47-41(45(54)58-26-60-47)43(62-66)29-11-17-37(56-22-29)70-33-15-13-30(14-16-33)49(51,52)53/h2-4,7,10-18,21-23,26-27,31-32H,1,5-6,8-9,19-20,24-25H2,(H2,54,58,60)(H2,55,59,61)/b18-12+/t31-,32-/m1/s1.

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

(E)-3-[2-[[5-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-2-pyridinyl]oxy]phenyl]-1-[(3R)-3-[4-amino-3-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 966.96 g/mol, XLogP of 8.22, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-[[5-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-2-pyridinyl]oxy]phenyl]-1-[(3R)-3-[4-amino-3-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 134531646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).