1-[3-[4-amino-3-[5-[(4-chloro-2-methoxyphenoxy)methyl]thiophen-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

C25H25ClN6O3S — CID 130342592

About 1-[3-[4-amino-3-[5-[(4-chloro-2-methoxyphenoxy)methyl]thiophen-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[3-[4-amino-3-[5-[(4-chloro-2-methoxyphenoxy)methyl]thiophen-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 130342592) has the molecular formula C25H25ClN6O3S and a molecular weight of 525.03 g/mol. Its IUPAC name is 1-[3-[4-amino-3-[5-[(4-chloro-2-methoxyphenoxy)methyl]thiophen-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-amino-3-[5-[(4-chloro-2-methoxyphenoxy)methyl]thiophen-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 130342592
• Molecular Formula: C25H25ClN6O3S
• Molecular Weight: 525.03 g/mol
• Exact Mass: 524.14
• IUPAC Name: 1-[3-[4-amino-3-[5-[(4-chloro-2-methoxyphenoxy)methyl]thiophen-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCCC(n2nc(-c3csc(COc4ccc(Cl)cc4OC)c3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C25H25ClN6O3S/c1-3-21(33)31-8-4-5-17(11-31)32-25-22(24(27)28-14-29-25)23(30-32)15-9-18(36-13-15)12-35-19-7-6-16(26)10-20(19)34-2/h3,6-7,9-10,13-14,17H,1,4-5,8,11-12H2,2H3,(H2,27,28,29)
• InChIKey: BNMIAPJUFRPESA-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 108.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.03
LogP ≤ 5	4.73
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-[5-[(4-chloro-2-methoxyphenoxy)methyl]thiophen-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[4-amino-3-[5-[(4-chloro-2-methoxyphenoxy)methyl]thiophen-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 130342592) is 1-[3-[4-amino-3-[5-[(4-chloro-2-methoxyphenoxy)methyl]thiophen-3-yl]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-[5-[(4-chloro-2-methoxyphenoxy)methyl]thiophen-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[4-amino-3-[5-[(4-chloro-2-methoxyphenoxy)methyl]thiophen-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(n2nc(-c3csc(COc4ccc(Cl)cc4OC)c3)c3c(N)ncnc32)C1.

What is the InChIKey of 1-[3-[4-amino-3-[5-[(4-chloro-2-methoxyphenoxy)methyl]thiophen-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is BNMIAPJUFRPESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O3S/c1-3-21(33)31-8-4-5-17(11-31)32-25-22(24(27)28-14-29-25)23(30-32)15-9-18(36-13-15)12-35-19-7-6-16(26)10-20(19)34-2/h3,6-7,9-10,13-14,17H,1,4-5,8,11-12H2,2H3,(H2,27,28,29).

What are the key properties of 1-[3-[4-amino-3-[5-[(4-chloro-2-methoxyphenoxy)methyl]thiophen-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

1-[3-[4-amino-3-[5-[(4-chloro-2-methoxyphenoxy)methyl]thiophen-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 525.03 g/mol, XLogP of 4.73, 7 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-[5-[(4-chloro-2-methoxyphenoxy)methyl]thiophen-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 130342592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).