(Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-isocyanoprop-2-enamide

C32H28N6O3 — CID 123330736

About (Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-isocyanoprop-2-enamide

(Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-isocyanoprop-2-enamide (PubChem CID 123330736) has the molecular formula C32H28N6O3 and a molecular weight of 544.62 g/mol. Its IUPAC name is (Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-isocyanoprop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-isocyanoprop-2-enamide
• PubChem CID: 123330736
• Molecular Formula: C32H28N6O3
• Molecular Weight: 544.62 g/mol
• Exact Mass: 544.22
• IUPAC Name: (Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-isocyanoprop-2-enamide
• SMILES: [C-]#[N+]/C(=C\c1cccc(-n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1)C(=O)NC(C)(C)CO
• InChI: InChI=1S/C32H28N6O3/c1-32(2,19-39)37-31(40)27(34-3)17-21-8-7-9-23(16-21)38-18-26(28-29(33)35-20-36-30(28)38)22-12-14-25(15-13-22)41-24-10-5-4-6-11-24/h4-18,20,39H,19H2,1-2H3,(H,37,40)(H2,33,35,36)/b27-17-
• InChIKey: ZZSWFVIQOPYDJB-PKAZHMFMSA-N
• XLogP: 5.61
• TPSA: 119.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.62
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
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)-3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-isocyanoprop-2-enamide?

The IUPAC name of (Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-isocyanoprop-2-enamide (CID 123330736) is (Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-isocyanoprop-2-enamide.

What is the SMILES notation for (Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-isocyanoprop-2-enamide?

The canonical SMILES for (Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-isocyanoprop-2-enamide is [C-]#[N+]/C(=C\c1cccc(-n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1)C(=O)NC(C)(C)CO.

What is the InChIKey of (Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-isocyanoprop-2-enamide?

The InChIKey is ZZSWFVIQOPYDJB-PKAZHMFMSA-N. The full InChI is InChI=1S/C32H28N6O3/c1-32(2,19-39)37-31(40)27(34-3)17-21-8-7-9-23(16-21)38-18-26(28-29(33)35-20-36-30(28)38)22-12-14-25(15-13-22)41-24-10-5-4-6-11-24/h4-18,20,39H,19H2,1-2H3,(H,37,40)(H2,33,35,36)/b27-17-.

What are the key properties of (Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-isocyanoprop-2-enamide?

(Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-isocyanoprop-2-enamide has a molecular weight of 544.62 g/mol, XLogP of 5.61, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-isocyanoprop-2-enamide is sourced from PubChem (CID 123330736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).