[(E)-5-[5-amino-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-4-yl]pent-2-en-4-ynyl]carbamic acid

C23H22N6O3 — CID 87431112

About [(E)-5-[5-amino-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-4-yl]pent-2-en-4-ynyl]carbamic acid

[(E)-5-[5-amino-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-4-yl]pent-2-en-4-ynyl]carbamic acid (PubChem CID 87431112) has the molecular formula C23H22N6O3 and a molecular weight of 430.47 g/mol. Its IUPAC name is [(E)-5-[5-amino-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-4-yl]pent-2-en-4-ynyl]carbamic acid.

Molecular Properties

• Compound Name: [(E)-5-[5-amino-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-4-yl]pent-2-en-4-ynyl]carbamic acid
• PubChem CID: 87431112
• Molecular Formula: C23H22N6O3
• Molecular Weight: 430.47 g/mol
• Exact Mass: 430.18
• IUPAC Name: [(E)-5-[5-amino-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-4-yl]pent-2-en-4-ynyl]carbamic acid
• SMILES: Cc1ccc(Oc2ccc(Nc3ncnc(C#C/C=C/CNC(=O)O)c3N)cc2C)cn1
• InChI: InChI=1S/C23H22N6O3/c1-15-12-17(8-10-20(15)32-18-9-7-16(2)26-13-18)29-22-21(24)19(27-14-28-22)6-4-3-5-11-25-23(30)31/h3,5,7-10,12-14,25H,11,24H2,1-2H3,(H,30,31)(H,27,28,29)/b5-3+
• InChIKey: YNLWQWWYMMFTFW-HWKANZROSA-N
• XLogP: 3.78
• TPSA: 135.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.47
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-5-[5-amino-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-4-yl]pent-2-en-4-ynyl]carbamic acid?

The IUPAC name of [(E)-5-[5-amino-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-4-yl]pent-2-en-4-ynyl]carbamic acid (CID 87431112) is [(E)-5-[5-amino-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-4-yl]pent-2-en-4-ynyl]carbamic acid.

What is the SMILES notation for [(E)-5-[5-amino-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-4-yl]pent-2-en-4-ynyl]carbamic acid?

The canonical SMILES for [(E)-5-[5-amino-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-4-yl]pent-2-en-4-ynyl]carbamic acid is Cc1ccc(Oc2ccc(Nc3ncnc(C#C/C=C/CNC(=O)O)c3N)cc2C)cn1.

What is the InChIKey of [(E)-5-[5-amino-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-4-yl]pent-2-en-4-ynyl]carbamic acid?

The InChIKey is YNLWQWWYMMFTFW-HWKANZROSA-N. The full InChI is InChI=1S/C23H22N6O3/c1-15-12-17(8-10-20(15)32-18-9-7-16(2)26-13-18)29-22-21(24)19(27-14-28-22)6-4-3-5-11-25-23(30)31/h3,5,7-10,12-14,25H,11,24H2,1-2H3,(H,30,31)(H,27,28,29)/b5-3+.

What are the key properties of [(E)-5-[5-amino-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-4-yl]pent-2-en-4-ynyl]carbamic acid?

[(E)-5-[5-amino-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-4-yl]pent-2-en-4-ynyl]carbamic acid has a molecular weight of 430.47 g/mol, XLogP of 3.78, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-5-[5-amino-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-4-yl]pent-2-en-4-ynyl]carbamic acid is sourced from PubChem (CID 87431112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).