(Z)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-3-phenylprop-2-en-1-one

C32H27N7O2 — CID 123755302

About (Z)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-3-phenylprop-2-en-1-one

(Z)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-3-phenylprop-2-en-1-one (PubChem CID 123755302) has the molecular formula C32H27N7O2 and a molecular weight of 541.62 g/mol. Its IUPAC name is (Z)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-3-phenylprop-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-3-phenylprop-2-en-1-one
• PubChem CID: 123755302
• Molecular Formula: C32H27N7O2
• Molecular Weight: 541.62 g/mol
• Exact Mass: 541.22
• IUPAC Name: (Z)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-3-phenylprop-2-en-1-one
• SMILES: [C-]#[N+]/C(=C\c1ccccc1)C(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C32H27N7O2/c1-34-27(19-22-9-4-2-5-10-22)32(40)38-18-8-11-24(20-38)39-31-28(30(33)35-21-36-31)29(37-39)23-14-16-26(17-15-23)41-25-12-6-3-7-13-25/h2-7,9-10,12-17,19,21,24H,8,11,18,20H2,(H2,33,35,36)/b27-19-
• InChIKey: YEGPKZBIVHIQBQ-DIBXZPPDSA-N
• XLogP: 5.99
• TPSA: 103.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.62
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-3-phenylprop-2-en-1-one?

The IUPAC name of (Z)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-3-phenylprop-2-en-1-one (CID 123755302) is (Z)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-3-phenylprop-2-en-1-one.

What is the SMILES notation for (Z)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-3-phenylprop-2-en-1-one?

The canonical SMILES for (Z)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-3-phenylprop-2-en-1-one is [C-]#[N+]/C(=C\c1ccccc1)C(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.

What is the InChIKey of (Z)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-3-phenylprop-2-en-1-one?

The InChIKey is YEGPKZBIVHIQBQ-DIBXZPPDSA-N. The full InChI is InChI=1S/C32H27N7O2/c1-34-27(19-22-9-4-2-5-10-22)32(40)38-18-8-11-24(20-38)39-31-28(30(33)35-21-36-31)29(37-39)23-14-16-26(17-15-23)41-25-12-6-3-7-13-25/h2-7,9-10,12-17,19,21,24H,8,11,18,20H2,(H2,33,35,36)/b27-19-.

What are the key properties of (Z)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-3-phenylprop-2-en-1-one?

(Z)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-3-phenylprop-2-en-1-one has a molecular weight of 541.62 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-3-phenylprop-2-en-1-one is sourced from PubChem (CID 123755302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).