1-[3-[4-amino-3-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

C23H22ClN7O2S — CID 130203494

About 1-[3-[4-amino-3-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[3-[4-amino-3-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 130203494) has the molecular formula C23H22ClN7O2S and a molecular weight of 496.00 g/mol. Its IUPAC name is 1-[3-[4-amino-3-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-amino-3-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 130203494
• Molecular Formula: C23H22ClN7O2S
• Molecular Weight: 496.00 g/mol
• Exact Mass: 495.12
• IUPAC Name: 1-[3-[4-amino-3-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCCC(n2nc(-c3ccc(OCc4nccs4)c(Cl)c3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C23H22ClN7O2S/c1-2-19(32)30-8-3-4-15(11-30)31-23-20(22(25)27-13-28-23)21(29-31)14-5-6-17(16(24)10-14)33-12-18-26-7-9-34-18/h2,5-7,9-10,13,15H,1,3-4,8,11-12H2,(H2,25,27,28)
• InChIKey: LNYLTRYVPOSVMG-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 112.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.00
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-3-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[4-amino-3-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 130203494) is 1-[3-[4-amino-3-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[4-amino-3-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[4-amino-3-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(n2nc(-c3ccc(OCc4nccs4)c(Cl)c3)c3c(N)ncnc32)C1.

What is the InChIKey of 1-[3-[4-amino-3-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is LNYLTRYVPOSVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN7O2S/c1-2-19(32)30-8-3-4-15(11-30)31-23-20(22(25)27-13-28-23)21(29-31)14-5-6-17(16(24)10-14)33-12-18-26-7-9-34-18/h2,5-7,9-10,13,15H,1,3-4,8,11-12H2,(H2,25,27,28).

What are the key properties of 1-[3-[4-amino-3-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

1-[3-[4-amino-3-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 496.00 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-amino-3-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 130203494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).