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

C26H27N7O2 — CID 155310108

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

N-[4-[4-amino-7-methyl-5-[4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (PubChem CID 155310108) has the molecular formula C26H27N7O2 and a molecular weight of 469.55 g/mol. Its IUPAC name is N-[4-[4-amino-7-methyl-5-[4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexen-1-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-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• PubChem CID: 155310108
• Molecular Formula: C26H27N7O2
• Molecular Weight: 469.55 g/mol
• Exact Mass: 469.22
• IUPAC Name: N-[4-[4-amino-7-methyl-5-[4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• SMILES: C=C(C)C(=O)Nc1ccc(-c2c(C3=CCC(c4nc(C)no4)CC3)c3c(N)ncnc3n2C)cc1
• InChI: InChI=1S/C26H27N7O2/c1-14(2)25(34)31-19-11-9-17(10-12-19)22-20(21-23(27)28-13-29-24(21)33(22)4)16-5-7-18(8-6-16)26-30-15(3)32-35-26/h5,9-13,18H,1,6-8H2,2-4H3,(H,31,34)(H2,27,28,29)
• InChIKey: NWRLLFAWKMFGHY-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 124.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.55
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexen-1-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-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (CID 155310108) is N-[4-[4-amino-7-methyl-5-[4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexen-1-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-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexen-1-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-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(-c2c(C3=CCC(c4nc(C)no4)CC3)c3c(N)ncnc3n2C)cc1.

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

The InChIKey is NWRLLFAWKMFGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O2/c1-14(2)25(34)31-19-11-9-17(10-12-19)22-20(21-23(27)28-13-29-24(21)33(22)4)16-5-7-18(8-6-16)26-30-15(3)32-35-26/h5,9-13,18H,1,6-8H2,2-4H3,(H,31,34)(H2,27,28,29).

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

N-[4-[4-amino-7-methyl-5-[4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide has a molecular weight of 469.55 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-7-methyl-5-[4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 155310108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).