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

C29H27N7O2 — CID 123554387

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

(Z)-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one (PubChem CID 123554387) has the molecular formula C29H27N7O2 and a molecular weight of 505.58 g/mol. Its IUPAC name is (Z)-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one
• PubChem CID: 123554387
• Molecular Formula: C29H27N7O2
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.22
• IUPAC Name: (Z)-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one
• SMILES: [C-]#[N+]/C(=C\C1CC1)C(=O)N1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
• InChI: InChI=1S/C29H27N7O2/c1-31-24(17-19-7-8-19)29(37)35-15-13-21(14-16-35)36-28-25(27(30)32-18-33-28)26(34-36)20-9-11-23(12-10-20)38-22-5-3-2-4-6-22/h2-6,9-12,17-19,21H,7-8,13-16H2,(H2,30,32,33)/b24-17-
• InChIKey: UQIMUQWFKZSPKR-ULJHMMPZSA-N
• XLogP: 5.24
• TPSA: 103.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	5.24
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-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one?

The IUPAC name of (Z)-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one (CID 123554387) is (Z)-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one.

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

The canonical SMILES for (Z)-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one is [C-]#[N+]/C(=C\C1CC1)C(=O)N1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1.

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

The InChIKey is UQIMUQWFKZSPKR-ULJHMMPZSA-N. The full InChI is InChI=1S/C29H27N7O2/c1-31-24(17-19-7-8-19)29(37)35-15-13-21(14-16-35)36-28-25(27(30)32-18-33-28)26(34-36)20-9-11-23(12-10-20)38-22-5-3-2-4-6-22/h2-6,9-12,17-19,21H,7-8,13-16H2,(H2,30,32,33)/b24-17-.

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

(Z)-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one has a molecular weight of 505.58 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one is sourced from PubChem (CID 123554387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).