N-[[4-[2-[[(E)-1-amino-3-methyliminobut-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide

C25H35N7O2 — CID 144863309

About N-[[4-[2-[[(E)-1-amino-3-methyliminobut-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide

N-[[4-[2-[[(E)-1-amino-3-methyliminobut-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide (PubChem CID 144863309) has the molecular formula C25H35N7O2 and a molecular weight of 465.60 g/mol. Its IUPAC name is N-[[4-[2-[[(E)-1-amino-3-methyliminobut-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[2-[[(E)-1-amino-3-methyliminobut-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
• PubChem CID: 144863309
• Molecular Formula: C25H35N7O2
• Molecular Weight: 465.60 g/mol
• Exact Mass: 465.29
• IUPAC Name: N-[[4-[2-[[(E)-1-amino-3-methyliminobut-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
• SMILES: C/N=C(C)/C(=C\N)Nc1nccc(-c2ccc(CNC(=O)N3CC(OC(C)(C)C)C3)c(C)c2)n1
• InChI: InChI=1S/C25H35N7O2/c1-16-11-18(21-9-10-28-23(30-21)31-22(12-26)17(2)27-6)7-8-19(16)13-29-24(33)32-14-20(15-32)34-25(3,4)5/h7-12,20H,13-15,26H2,1-6H3,(H,29,33)(H,28,30,31)/b22-12+,27-17+
• InChIKey: HJHAEJZOSOFWEO-PTJRDQDYSA-N
• XLogP: 3.46
• TPSA: 117.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.60
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[[(E)-1-amino-3-methyliminobut-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide?

The IUPAC name of N-[[4-[2-[[(E)-1-amino-3-methyliminobut-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide (CID 144863309) is N-[[4-[2-[[(E)-1-amino-3-methyliminobut-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide.

What is the SMILES notation for N-[[4-[2-[[(E)-1-amino-3-methyliminobut-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide?

The canonical SMILES for N-[[4-[2-[[(E)-1-amino-3-methyliminobut-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide is C/N=C(C)/C(=C\N)Nc1nccc(-c2ccc(CNC(=O)N3CC(OC(C)(C)C)C3)c(C)c2)n1.

What is the InChIKey of N-[[4-[2-[[(E)-1-amino-3-methyliminobut-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide?

The InChIKey is HJHAEJZOSOFWEO-PTJRDQDYSA-N. The full InChI is InChI=1S/C25H35N7O2/c1-16-11-18(21-9-10-28-23(30-21)31-22(12-26)17(2)27-6)7-8-19(16)13-29-24(33)32-14-20(15-32)34-25(3,4)5/h7-12,20H,13-15,26H2,1-6H3,(H,29,33)(H,28,30,31)/b22-12+,27-17+.

What are the key properties of N-[[4-[2-[[(E)-1-amino-3-methyliminobut-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide?

N-[[4-[2-[[(E)-1-amino-3-methyliminobut-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide has a molecular weight of 465.60 g/mol, XLogP of 3.46, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[2-[[(E)-1-amino-3-methyliminobut-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide is sourced from PubChem (CID 144863309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).