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

C26H26N6O2 — CID 155309450

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

N-[4-[4-amino-7-methyl-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (PubChem CID 155309450) has the molecular formula C26H26N6O2 and a molecular weight of 454.53 g/mol. Its IUPAC name is N-[4-[4-amino-7-methyl-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-methyl-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• PubChem CID: 155309450
• Molecular Formula: C26H26N6O2
• Molecular Weight: 454.53 g/mol
• Exact Mass: 454.21
• IUPAC Name: N-[4-[4-amino-7-methyl-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• SMILES: C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc4c(c3)OCCN4C)c3c(N)ncnc3n2C)cc1
• InChI: InChI=1S/C26H26N6O2/c1-15(2)26(33)30-18-8-5-16(6-9-18)23-21(22-24(27)28-14-29-25(22)32(23)4)17-7-10-19-20(13-17)34-12-11-31(19)3/h5-10,13-14H,1,11-12H2,2-4H3,(H,30,33)(H2,27,28,29)
• InChIKey: WVCGNUPSEWIRRZ-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 98.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.53
LogP ≤ 5	4.23
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-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The IUPAC name of N-[4-[4-amino-7-methyl-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (CID 155309450) is N-[4-[4-amino-7-methyl-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-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-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The canonical SMILES for N-[4-[4-amino-7-methyl-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc4c(c3)OCCN4C)c3c(N)ncnc3n2C)cc1.

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

The InChIKey is WVCGNUPSEWIRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2/c1-15(2)26(33)30-18-8-5-16(6-9-18)23-21(22-24(27)28-14-29-25(22)32(23)4)17-7-10-19-20(13-17)34-12-11-31(19)3/h5-10,13-14H,1,11-12H2,2-4H3,(H,30,33)(H2,27,28,29).

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

N-[4-[4-amino-7-methyl-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide has a molecular weight of 454.53 g/mol, XLogP of 4.23, 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-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 155309450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).