N-[4-[4-amino-7-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

C25H22N6O2 — CID 169284277

About N-[4-[4-amino-7-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

N-[4-[4-amino-7-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (PubChem CID 169284277) has the molecular formula C25H22N6O2 and a molecular weight of 438.49 g/mol. Its IUPAC name is N-[4-[4-amino-7-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• PubChem CID: 169284277
• Molecular Formula: C25H22N6O2
• Molecular Weight: 438.49 g/mol
• Exact Mass: 438.18
• IUPAC Name: N-[4-[4-amino-7-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• SMILES: C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc4oc(C)nc4c3)c3c(N)ncnc3n2C)cc1
• InChI: InChI=1S/C25H22N6O2/c1-13(2)25(32)30-17-8-5-15(6-9-17)22-20(21-23(26)27-12-28-24(21)31(22)4)16-7-10-19-18(11-16)29-14(3)33-19/h5-12H,1H2,2-4H3,(H,30,32)(H2,26,27,28)
• InChIKey: JPIMTKATWQYDBN-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 111.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.49
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The IUPAC name of N-[4-[4-amino-7-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (CID 169284277) is N-[4-[4-amino-7-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

What is the SMILES notation for N-[4-[4-amino-7-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The canonical SMILES for N-[4-[4-amino-7-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc4oc(C)nc4c3)c3c(N)ncnc3n2C)cc1.

What is the InChIKey of N-[4-[4-amino-7-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The InChIKey is JPIMTKATWQYDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O2/c1-13(2)25(32)30-17-8-5-15(6-9-17)22-20(21-23(26)27-12-28-24(21)31(22)4)16-7-10-19-18(11-16)29-14(3)33-19/h5-12H,1H2,2-4H3,(H,30,32)(H2,26,27,28).

What are the key properties of N-[4-[4-amino-7-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

N-[4-[4-amino-7-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide has a molecular weight of 438.49 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-7-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 169284277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).