N-[4-[4-amino-7-methyl-5-[4-(1-methyl-2-azabicyclo[2.1.1]hexane-2-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

C30H30N6O2 — CID 155308969

About N-[4-[4-amino-7-methyl-5-[4-(1-methyl-2-azabicyclo[2.1.1]hexane-2-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

N-[4-[4-amino-7-methyl-5-[4-(1-methyl-2-azabicyclo[2.1.1]hexane-2-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (PubChem CID 155308969) has the molecular formula C30H30N6O2 and a molecular weight of 506.61 g/mol. Its IUPAC name is N-[4-[4-amino-7-methyl-5-[4-(1-methyl-2-azabicyclo[2.1.1]hexane-2-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-methyl-5-[4-(1-methyl-2-azabicyclo[2.1.1]hexane-2-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• PubChem CID: 155308969
• Molecular Formula: C30H30N6O2
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.24
• IUPAC Name: N-[4-[4-amino-7-methyl-5-[4-(1-methyl-2-azabicyclo[2.1.1]hexane-2-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• SMILES: C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(C(=O)N4CC5CC4(C)C5)cc3)c3c(N)ncnc3n2C)cc1
• InChI: InChI=1S/C30H30N6O2/c1-17(2)28(37)34-22-11-9-20(10-12-22)25-23(24-26(31)32-16-33-27(24)35(25)4)19-5-7-21(8-6-19)29(38)36-15-18-13-30(36,3)14-18/h5-12,16,18H,1,13-15H2,2-4H3,(H,34,37)(H2,31,32,33)
• InChIKey: OVMQFWRHMTVQMS-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 106.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(1-methyl-2-azabicyclo[2.1.1]hexane-2-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The IUPAC name of N-[4-[4-amino-7-methyl-5-[4-(1-methyl-2-azabicyclo[2.1.1]hexane-2-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (CID 155308969) is N-[4-[4-amino-7-methyl-5-[4-(1-methyl-2-azabicyclo[2.1.1]hexane-2-carbonyl)phenyl]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-(1-methyl-2-azabicyclo[2.1.1]hexane-2-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The canonical SMILES for N-[4-[4-amino-7-methyl-5-[4-(1-methyl-2-azabicyclo[2.1.1]hexane-2-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(C(=O)N4CC5CC4(C)C5)cc3)c3c(N)ncnc3n2C)cc1.

What is the InChIKey of N-[4-[4-amino-7-methyl-5-[4-(1-methyl-2-azabicyclo[2.1.1]hexane-2-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The InChIKey is OVMQFWRHMTVQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O2/c1-17(2)28(37)34-22-11-9-20(10-12-22)25-23(24-26(31)32-16-33-27(24)35(25)4)19-5-7-21(8-6-19)29(38)36-15-18-13-30(36,3)14-18/h5-12,16,18H,1,13-15H2,2-4H3,(H,34,37)(H2,31,32,33).

What are the key properties of N-[4-[4-amino-7-methyl-5-[4-(1-methyl-2-azabicyclo[2.1.1]hexane-2-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

N-[4-[4-amino-7-methyl-5-[4-(1-methyl-2-azabicyclo[2.1.1]hexane-2-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide has a molecular weight of 506.61 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-7-methyl-5-[4-(1-methyl-2-azabicyclo[2.1.1]hexane-2-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 155308969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).