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

C25H22F3N7O2 — CID 139465197

About 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

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 139465197) has the molecular formula C25H22F3N7O2 and a molecular weight of 509.49 g/mol. Its IUPAC name is 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: 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: 139465197
• Molecular Formula: C25H22F3N7O2
• Molecular Weight: 509.49 g/mol
• Exact Mass: 509.18
• IUPAC Name: 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(-c3ccc(Oc4ccc(C(F)(F)F)cc4)nc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C25H22F3N7O2/c1-2-20(36)34-11-3-4-17(13-34)35-24-21(23(29)31-14-32-24)22(33-35)15-5-10-19(30-12-15)37-18-8-6-16(7-9-18)25(26,27)28/h2,5-10,12,14,17H,1,3-4,11,13H2,(H2,29,31,32)/t17-/m1/s1
• InChIKey: VZZQSTQHLYZZJN-QGZVFWFLSA-N
• XLogP: 4.63
• TPSA: 112.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.49
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]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-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 139465197) is 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 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 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(-c3ccc(Oc4ccc(C(F)(F)F)cc4)nc3)c3c(N)ncnc32)C1.

What is the InChIKey of 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 VZZQSTQHLYZZJN-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H22F3N7O2/c1-2-20(36)34-11-3-4-17(13-34)35-24-21(23(29)31-14-32-24)22(33-35)15-5-10-19(30-12-15)37-18-8-6-16(7-9-18)25(26,27)28/h2,5-10,12,14,17H,1,3-4,11,13H2,(H2,29,31,32)/t17-/m1/s1.

What are the key properties of 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?

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 509.49 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 139465197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).