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

C23H21FN6OS — CID 130342575

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

1-[(3R)-3-[4-amino-3-[5-(3-fluorophenyl)thiophen-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 130342575) has the molecular formula C23H21FN6OS and a molecular weight of 448.53 g/mol. Its IUPAC name is 1-[(3R)-3-[4-amino-3-[5-(3-fluorophenyl)thiophen-2-yl]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-[5-(3-fluorophenyl)thiophen-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 130342575
• Molecular Formula: C23H21FN6OS
• Molecular Weight: 448.53 g/mol
• Exact Mass: 448.15
• IUPAC Name: 1-[(3R)-3-[4-amino-3-[5-(3-fluorophenyl)thiophen-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(-c4cccc(F)c4)s3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C23H21FN6OS/c1-2-19(31)29-10-4-7-16(12-29)30-23-20(22(25)26-13-27-23)21(28-30)18-9-8-17(32-18)14-5-3-6-15(24)11-14/h2-3,5-6,8-9,11,13,16H,1,4,7,10,12H2,(H2,25,26,27)/t16-/m1/s1
• InChIKey: URPDCGGEJTUAQV-MRXNPFEDSA-N
• XLogP: 4.29
• TPSA: 89.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.53
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[5-(3-fluorophenyl)thiophen-2-yl]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-[5-(3-fluorophenyl)thiophen-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 130342575) is 1-[(3R)-3-[4-amino-3-[5-(3-fluorophenyl)thiophen-2-yl]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-[5-(3-fluorophenyl)thiophen-2-yl]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-[5-(3-fluorophenyl)thiophen-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(-c4cccc(F)c4)s3)c3c(N)ncnc32)C1.

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

The InChIKey is URPDCGGEJTUAQV-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H21FN6OS/c1-2-19(31)29-10-4-7-16(12-29)30-23-20(22(25)26-13-27-23)21(28-30)18-9-8-17(32-18)14-5-3-6-15(24)11-14/h2-3,5-6,8-9,11,13,16H,1,4,7,10,12H2,(H2,25,26,27)/t16-/m1/s1.

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

1-[(3R)-3-[4-amino-3-[5-(3-fluorophenyl)thiophen-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 448.53 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[4-amino-3-[5-(3-fluorophenyl)thiophen-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 130342575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).